(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;methane;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-3-methylbenzimidazol-2-one;3-methyl-1H-benzimidazol-2-one

C79H115BrN12O6 — CID 158432133

About (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;methane;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-3-methylbenzimidazol-2-one;3-methyl-1H-benzimidazol-2-one

(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;methane;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-3-methylbenzimidazol-2-one;3-methyl-1H-benzimidazol-2-one (PubChem CID 158432133) has the molecular formula C79H115BrN12O6 and a molecular weight of 1408.77 g/mol. Its IUPAC name is (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;methane;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-3-methylbenzimidazol-2-one;3-methyl-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;methane;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-3-methylbenzimidazol-2-one;3-methyl-1H-benzimidazol-2-one
• PubChem CID: 158432133
• Molecular Formula: C79H115BrN12O6
• Molecular Weight: 1408.77 g/mol
• Exact Mass: 1406.82
• IUPAC Name: (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;methane;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-3-methylbenzimidazol-2-one;3-methyl-1H-benzimidazol-2-one
• SMILES: C.C.C.C.C.CNCCNC.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)n(C)c5ccccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.Cn1c(=O)[nH]c2ccccc21
• InChI: InChI=1S/C35H41N5O3.C27H34BrN3O2.C8H8N2O.C4H12N2.5CH4/c1-25(22-26-15-17-28(18-16-26)40-32-14-7-6-13-31(32)37(2)35(40)42)23-33(41)38-19-8-10-27(24-38)34-36-29-11-4-5-12-30(29)39(34)20-9-21-43-3;1-20(17-21-10-12-23(28)13-11-21)18-26(32)30-14-5-7-22(19-30)27-29-24-8-3-4-9-25(24)31(27)15-6-16-33-2;1-10-7-5-3-2-4-6(7)9-8(10)11;1-5-3-4-6-2;;;;;/h4-7,11-18,25,27H,8-10,19-24H2,1-3H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;2-5H,1H3,(H,9,11);5-6H,3-4H2,1-2H3;5*1H4/t25-,27-;20-,22-;;;;;;;/m11......./s1
• InChIKey: HBTZMJJCIAABPS-NRZHFMEHSA-N
• XLogP: 14.97
• TPSA: 183.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.77
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;methane;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-3-methylbenzimidazol-2-one;3-methyl-1H-benzimidazol-2-one?

The IUPAC name of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;methane;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-3-methylbenzimidazol-2-one;3-methyl-1H-benzimidazol-2-one (CID 158432133) is (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;methane;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-3-methylbenzimidazol-2-one;3-methyl-1H-benzimidazol-2-one.

What is the SMILES notation for (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;methane;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-3-methylbenzimidazol-2-one;3-methyl-1H-benzimidazol-2-one?

The canonical SMILES for (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;methane;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-3-methylbenzimidazol-2-one;3-methyl-1H-benzimidazol-2-one is C.C.C.C.C.CNCCNC.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)n(C)c5ccccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.Cn1c(=O)[nH]c2ccccc21.

What is the InChIKey of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;methane;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-3-methylbenzimidazol-2-one;3-methyl-1H-benzimidazol-2-one?

The InChIKey is HBTZMJJCIAABPS-NRZHFMEHSA-N. The full InChI is InChI=1S/C35H41N5O3.C27H34BrN3O2.C8H8N2O.C4H12N2.5CH4/c1-25(22-26-15-17-28(18-16-26)40-32-14-7-6-13-31(32)37(2)35(40)42)23-33(41)38-19-8-10-27(24-38)34-36-29-11-4-5-12-30(29)39(34)20-9-21-43-3;1-20(17-21-10-12-23(28)13-11-21)18-26(32)30-14-5-7-22(19-30)27-29-24-8-3-4-9-25(24)31(27)15-6-16-33-2;1-10-7-5-3-2-4-6(7)9-8(10)11;1-5-3-4-6-2;;;;;/h4-7,11-18,25,27H,8-10,19-24H2,1-3H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;2-5H,1H3,(H,9,11);5-6H,3-4H2,1-2H3;5*1H4/t25-,27-;20-,22-;;;;;;;/m11......./s1.

What are the key properties of (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;methane;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-3-methylbenzimidazol-2-one;3-methyl-1H-benzimidazol-2-one?

(3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;methane;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-3-methylbenzimidazol-2-one;3-methyl-1H-benzimidazol-2-one has a molecular weight of 1408.77 g/mol, XLogP of 14.97, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-(4-bromophenyl)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one;N,N'-dimethylethane-1,2-diamine;methane;1-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-3-methylbenzimidazol-2-one;3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 158432133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).