benzene-1,2-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;ethanol;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-piperidin-4-yl-1H-benzimidazol-2-one

C95H94BrN13O8 — CID 161478805

About benzene-1,2-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;ethanol;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-piperidin-4-yl-1H-benzimidazol-2-one

benzene-1,2-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;ethanol;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-piperidin-4-yl-1H-benzimidazol-2-one (PubChem CID 161478805) has the molecular formula C95H94BrN13O8 and a molecular weight of 1625.78 g/mol. Its IUPAC name is benzene-1,2-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;ethanol;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-piperidin-4-yl-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: benzene-1,2-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;ethanol;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-piperidin-4-yl-1H-benzimidazol-2-one
• PubChem CID: 161478805
• Molecular Formula: C95H94BrN13O8
• Molecular Weight: 1625.78 g/mol
• Exact Mass: 1623.65
• IUPAC Name: benzene-1,2-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;ethanol;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-piperidin-4-yl-1H-benzimidazol-2-one
• SMILES: CCO.Nc1ccccc1N.O=C(C(=O)c1ccc(CBr)cc1)c1ccccc1.O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)CC1.O=c1[nH]c2ccccc2n1C1CCNCC1
• InChI: InChI=1S/C33H29N5O.C27H25N3O3.C15H11BrO2.C12H15N3O.C6H8N2.C2H6O/c39-33-36-29-12-6-7-13-30(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;16-10-11-6-8-13(9-7-11)15(18)14(17)12-4-2-1-3-5-12;16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9;7-5-3-1-2-4-6(5)8;1-2-3/h1-17,26H,18-22H2,(H,36,39);1-13,22H,14-18H2,(H,28,33);1-9H,10H2;1-4,9,13H,5-8H2,(H,14,16);1-4H,7-8H2;3H,2H2,1H3
• InChIKey: WEBPXEMSUFZSAF-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 298.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1625.78
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;ethanol;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-piperidin-4-yl-1H-benzimidazol-2-one?

The IUPAC name of benzene-1,2-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;ethanol;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-piperidin-4-yl-1H-benzimidazol-2-one (CID 161478805) is benzene-1,2-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;ethanol;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-piperidin-4-yl-1H-benzimidazol-2-one.

What is the SMILES notation for benzene-1,2-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;ethanol;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-piperidin-4-yl-1H-benzimidazol-2-one?

The canonical SMILES for benzene-1,2-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;ethanol;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-piperidin-4-yl-1H-benzimidazol-2-one is CCO.Nc1ccccc1N.O=C(C(=O)c1ccc(CBr)cc1)c1ccccc1.O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccccc4nc3-c3ccccc3)cc2)CC1.O=c1[nH]c2ccccc2n1C1CCNCC1.

What is the InChIKey of benzene-1,2-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;ethanol;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-piperidin-4-yl-1H-benzimidazol-2-one?

The InChIKey is WEBPXEMSUFZSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O.C27H25N3O3.C15H11BrO2.C12H15N3O.C6H8N2.C2H6O/c39-33-36-29-12-6-7-13-30(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;16-10-11-6-8-13(9-7-11)15(18)14(17)12-4-2-1-3-5-12;16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9;7-5-3-1-2-4-6(5)8;1-2-3/h1-17,26H,18-22H2,(H,36,39);1-13,22H,14-18H2,(H,28,33);1-9H,10H2;1-4,9,13H,5-8H2,(H,14,16);1-4H,7-8H2;3H,2H2,1H3.

What are the key properties of benzene-1,2-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;ethanol;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-piperidin-4-yl-1H-benzimidazol-2-one?

benzene-1,2-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;ethanol;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-piperidin-4-yl-1H-benzimidazol-2-one has a molecular weight of 1625.78 g/mol, XLogP of 16.43, 16 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,2-diamine;1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione;ethanol;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-piperidin-4-yl-1H-benzimidazol-2-one is sourced from PubChem (CID 161478805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).