(2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

C29H33N3O3 — CID 93301649

IUPAC(2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)[C@@H](C)n2c(Cc3ccccc3)nc3cc(C)c(C)cc32)cc1OC
InChIInChI=1S/C29H33N3O3/c1-19-15-24-25(16-20(19)2)32(28(31-24)18-22-9-7-6-8-10-22)21(3)29(33)30-14-13-23-11-12-26(34-4)27(17-23)35-5/h6-12,15-17,21H,13-14,18H2,1-5H3,(H,30,33)/t21-/m1/s1
InChIKeyVIMYPCCXXVSQJW-OAQYLSRUSA-N
MW471.60 g/mol
LogP5.18
Rot. Bonds9

About (2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

(2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (PubChem CID 93301649) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
PubChem CID93301649
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name(2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)[C@@H](C)n2c(Cc3ccccc3)nc3cc(C)c(C)cc32)cc1OC
InChIInChI=1S/C29H33N3O3/c1-19-15-24-25(16-20(19)2)32(28(31-24)18-22-9-7-6-8-10-22)21(3)29(33)30-14-13-23-11-12-26(34-4)27(17-23)35-5/h6-12,15-17,21H,13-14,18H2,1-5H3,(H,30,33)/t21-/m1/s1
InChIKeyVIMYPCCXXVSQJW-OAQYLSRUSA-N
XLogP5.18
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3,4-dimethoxyphenyl)-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]pentanamide
CID 93301277
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanamide
CID 22026290
2-[2-[(3-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 42810644
(2R)-2-benzylsulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 2279420
(2R)-2-[benzyl(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 32727323
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 20919678
2-[acetyl(benzyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 133148863
(2S)-2-[2-[(2,4-dichlorophenyl)methyl]benzimidazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanamide
CID 98391592
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 92647143
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487637
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide
CID 10895204

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The IUPAC name of (2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (CID 93301649) is (2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)[C@@H](C)n2c(Cc3ccccc3)nc3cc(C)c(C)cc32)cc1OC.
What is the InChIKey of (2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The InChIKey is VIMYPCCXXVSQJW-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-19-15-24-25(16-20(19)2)32(28(31-24)18-22-9-7-6-8-10-22)21(3)29(33)30-14-13-23-11-12-26(34-4)27(17-23)35-5/h6-12,15-17,21H,13-14,18H2,1-5H3,(H,30,33)/t21-/m1/s1.
What are the key properties of (2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
(2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide has a molecular weight of 471.60 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-benzyl-5,6-dimethylbenzimidazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 93301649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).