(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;3-(2-hydroxyethyl)-1H-benzimidazol-2-one;1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one;methane

C₈₀H₁₁₅BrN₁₂O₈ — CID 159211475

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;3-(2-hydroxyethyl)-1H-benzimidazol-2-one;1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one;methane

(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;3-(2-hydroxyethyl)-1H-benzimidazol-2-one;1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one;methane (PubChem CID 159211475) has the molecular formula C₈₀H₁₁₅BrN₁₂O₈ and a molecular weight of 1452.78 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;3-(2-hydroxyethyl)-1H-benzimidazol-2-one;1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one;methane.

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;3-(2-hydroxyethyl)-1H-benzimidazol-2-one;1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one;methane
• PubChem CID: 159211475
• Molecular Formula: C₈₀H₁₁₅BrN₁₂O₈
• Molecular Weight: 1452.78 g/mol
• Exact Mass: 1450.81
• 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;3-(2-hydroxyethyl)-1H-benzimidazol-2-one;1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one;methane
• SMILES: C.C.C.C.CNCCNC.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)n(CCO)c5ccccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.O=c1[nH]c2ccccc2n1CCO
• InChI: InChI=1S/C36H43N5O4.C27H34BrN3O2.C9H10N2O2.C4H12N2.4CH4/c1-26(23-27-14-16-29(17-15-27)41-33-13-6-5-12-32(33)40(20-21-42)36(41)44)24-34(43)38-18-7-9-28(25-38)35-37-30-10-3-4-11-31(30)39(35)19-8-22-45-2;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;12-6-5-11-8-4-2-1-3-7(8)10-9(11)13;1-5-3-4-6-2;;;;/h3-6,10-17,26,28,42H,7-9,18-25H2,1-2H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;1-4,12H,5-6H2,(H,10,13);5-6H,3-4H2,1-2H3;4*1H4/t26-,28-;20-,22-;;;;;;/m11....../s1
• InChIKey: KQNUULPEIWRSJQ-GSSYGACWSA-N
• XLogP: 13.25
• TPSA: 223.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.78
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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;3-(2-hydroxyethyl)-1H-benzimidazol-2-one;1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one;methane?

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;3-(2-hydroxyethyl)-1H-benzimidazol-2-one;1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one;methane (CID 159211475) 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;3-(2-hydroxyethyl)-1H-benzimidazol-2-one;1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one;methane.

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;3-(2-hydroxyethyl)-1H-benzimidazol-2-one;1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one;methane?

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;3-(2-hydroxyethyl)-1H-benzimidazol-2-one;1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one;methane is C.C.C.C.CNCCNC.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)n(CCO)c5ccccc54)cc3)C2)nc2ccccc21.COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(Br)cc3)C2)nc2ccccc21.O=c1[nH]c2ccccc2n1CCO.

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;3-(2-hydroxyethyl)-1H-benzimidazol-2-one;1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one;methane?

The InChIKey is KQNUULPEIWRSJQ-GSSYGACWSA-N. The full InChI is InChI=1S/C36H43N5O4.C27H34BrN3O2.C9H10N2O2.C4H12N2.4CH4/c1-26(23-27-14-16-29(17-15-27)41-33-13-6-5-12-32(33)40(20-21-42)36(41)44)24-34(43)38-18-7-9-28(25-38)35-37-30-10-3-4-11-31(30)39(35)19-8-22-45-2;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;12-6-5-11-8-4-2-1-3-7(8)10-9(11)13;1-5-3-4-6-2;;;;/h3-6,10-17,26,28,42H,7-9,18-25H2,1-2H3;3-4,8-13,20,22H,5-7,14-19H2,1-2H3;1-4,12H,5-6H2,(H,10,13);5-6H,3-4H2,1-2H3;4*1H4/t26-,28-;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;3-(2-hydroxyethyl)-1H-benzimidazol-2-one;1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one;methane?

(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;3-(2-hydroxyethyl)-1H-benzimidazol-2-one;1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one;methane has a molecular weight of 1452.78 g/mol, XLogP of 13.25, 26 rotatable bonds, 5 hydrogen bond donors, and 17 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;3-(2-hydroxyethyl)-1H-benzimidazol-2-one;1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one;methane is sourced from PubChem (CID 159211475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159211475 — identifiers, structure, computed properties (public domain)

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