benzene-1,2-diamine;isocyanomethane;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-7-(2H-tetrazol-1-ium-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C139H131N30O6+ — CID 158595167

About benzene-1,2-diamine;isocyanomethane;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-7-(2H-tetrazol-1-ium-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

benzene-1,2-diamine;isocyanomethane;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-7-(2H-tetrazol-1-ium-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 158595167) has the molecular formula C139H131N30O6+ and a molecular weight of 2317.78 g/mol. Its IUPAC name is benzene-1,2-diamine;isocyanomethane;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-7-(2H-tetrazol-1-ium-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: benzene-1,2-diamine;isocyanomethane;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-7-(2H-tetrazol-1-ium-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 158595167
• Molecular Formula: C139H131N30O6+
• Molecular Weight: 2317.78 g/mol
• Exact Mass: 2316.09
• IUPAC Name: benzene-1,2-diamine;isocyanomethane;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-7-(2H-tetrazol-1-ium-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: C.Nc1ccccc1N.O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc(-[n+]5cnn[nH]5)ccc4nc3-c3ccccc3)cc2)CC1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(-c5nn[nH]n5)cc4nc3-c3ccccc3)cc2)CC1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)CC1.[C-]#[N+]C.[C-]#[N+]C
• InChI: InChI=1S/2C34H29N9O.C33H29N5O.C27H25N3O3.C6H8N2.2C2H3N.CH4/c44-34-38-29-8-4-5-9-31(29)43(34)26-16-18-41(19-17-26)21-23-10-12-25(13-11-23)33-32(24-6-2-1-3-7-24)36-28-15-14-27(20-30(28)37-33)42-22-35-39-40-42;44-34-37-28-8-4-5-9-30(28)43(34)26-16-18-42(19-17-26)21-22-10-12-24(13-11-22)32-31(23-6-2-1-3-7-23)36-29-20-25(14-15-27(29)35-32)33-38-40-41-39-33;39-33-36-29-12-6-7-13-30(29)38(33)26-18-20-37(21-19-26)22-23-14-16-25(17-15-23)32-31(24-8-2-1-3-9-24)34-27-10-4-5-11-28(27)35-32;31-25(20-6-2-1-3-7-20)26(32)21-12-10-19(11-13-21)18-29-16-14-22(15-17-29)30-24-9-5-4-8-23(24)28-27(30)33;7-5-3-1-2-4-6(5)8;2*1-3-2;/h1-15,20,22,26H,16-19,21H2,(H,38,44);1-15,20,26H,16-19,21H2,(H,37,44)(H,38,39,40,41);1-17,26H,18-22H2,(H,36,39);1-13,22H,14-18H2,(H,28,33);1-4H,7-8H2;2*1H3;1H4/p+1
• InChIKey: CDVYSARXIDVZSP-UHFFFAOYSA-O
• XLogP: 23.70
• TPSA: 436.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2317.78
LogP ≤ 5	23.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;isocyanomethane;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-7-(2H-tetrazol-1-ium-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of benzene-1,2-diamine;isocyanomethane;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-7-(2H-tetrazol-1-ium-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 158595167) is benzene-1,2-diamine;isocyanomethane;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-7-(2H-tetrazol-1-ium-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for benzene-1,2-diamine;isocyanomethane;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-7-(2H-tetrazol-1-ium-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for benzene-1,2-diamine;isocyanomethane;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-7-(2H-tetrazol-1-ium-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is C.Nc1ccccc1N.O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc(-[n+]5cnn[nH]5)ccc4nc3-c3ccccc3)cc2)CC1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccc(-c5nn[nH]n5)cc4nc3-c3ccccc3)cc2)CC1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)CC1.[C-]#[N+]C.[C-]#[N+]C.

What is the InChIKey of benzene-1,2-diamine;isocyanomethane;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-7-(2H-tetrazol-1-ium-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is CDVYSARXIDVZSP-UHFFFAOYSA-O. The full InChI is InChI=1S/2C34H29N9O.C33H29N5O.C27H25N3O3.C6H8N2.2C2H3N.CH4/c44-34-38-29-8-4-5-9-31(29)43(34)26-16-18-41(19-17-26)21-23-10-12-25(13-11-23)33-32(24-6-2-1-3-7-24)36-28-15-14-27(20-30(28)37-33)42-22-35-39-40-42;44-34-37-28-8-4-5-9-30(28)43(34)26-16-18-42(19-17-26)21-22-10-12-24(13-11-22)32-31(23-6-2-1-3-7-23)36-29-20-25(14-15-27(29)35-32)33-38-40-41-39-33;39-33-36-29-12-6-7-13-30(29)38(33)26-18-20-37(21-19-26)22-23-14-16-25(17-15-23)32-31(24-8-2-1-3-9-24)34-27-10-4-5-11-28(27)35-32;31-25(20-6-2-1-3-7-20)26(32)21-12-10-19(11-13-21)18-29-16-14-22(15-17-29)30-24-9-5-4-8-23(24)28-27(30)33;7-5-3-1-2-4-6(5)8;2*1-3-2;/h1-15,20,22,26H,16-19,21H2,(H,38,44);1-15,20,26H,16-19,21H2,(H,37,44)(H,38,39,40,41);1-17,26H,18-22H2,(H,36,39);1-13,22H,14-18H2,(H,28,33);1-4H,7-8H2;2*1H3;1H4/p+1.

What are the key properties of benzene-1,2-diamine;isocyanomethane;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-7-(2H-tetrazol-1-ium-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

benzene-1,2-diamine;isocyanomethane;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-7-(2H-tetrazol-1-ium-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 2317.78 g/mol, XLogP of 23.70, 23 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,2-diamine;isocyanomethane;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione;3-[1-[[4-(3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-7-(2H-tetrazol-1-ium-1-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[3-phenyl-6-(2H-tetrazol-5-yl)quinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 158595167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).