N-[(S)-3H-benzimidazol-5-yl(phenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide

C25H25N3O3 — CID 25474476

IUPACN-[(S)-3H-benzimidazol-5-yl(phenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide
SMILESCOc1cc(CCC(=O)N[C@@H](c2ccccc2)c2ccc3nc[nH]c3c2)cc(OC)c1
InChIInChI=1S/C25H25N3O3/c1-30-20-12-17(13-21(15-20)31-2)8-11-24(29)28-25(18-6-4-3-5-7-18)19-9-10-22-23(14-19)27-16-26-22/h3-7,9-10,12-16,25H,8,11H2,1-2H3,(H,26,27)(H,28,29)/t25-/m0/s1
InChIKeyMSYVRNMQUOJEEL-VWLOTQADSA-N
MW415.49 g/mol
LogP4.42
Rot. Bonds8

About N-[(S)-3H-benzimidazol-5-yl(phenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide

N-[(S)-3H-benzimidazol-5-yl(phenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide (PubChem CID 25474476) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[(S)-3H-benzimidazol-5-yl(phenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(S)-3H-benzimidazol-5-yl(phenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide
PubChem CID25474476
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC NameN-[(S)-3H-benzimidazol-5-yl(phenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide
SMILESCOc1cc(CCC(=O)N[C@@H](c2ccccc2)c2ccc3nc[nH]c3c2)cc(OC)c1
InChIInChI=1S/C25H25N3O3/c1-30-20-12-17(13-21(15-20)31-2)8-11-24(29)28-25(18-6-4-3-5-7-18)19-9-10-22-23(14-19)27-16-26-22/h3-7,9-10,12-16,25H,8,11H2,1-2H3,(H,26,27)(H,28,29)/t25-/m0/s1
InChIKeyMSYVRNMQUOJEEL-VWLOTQADSA-N
XLogP4.42
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(3-methoxyphenyl)propanamide
CID 24666701
N-[3H-benzimidazol-5-yl(phenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 86916761
N-[3H-benzimidazol-5-yl(phenyl)methyl]-4-phenylbutanamide
CID 78876519
N-[3H-benzimidazol-5-yl(phenyl)methyl]-2-hydroxy-4-methoxybenzamide
CID 112809173
N-[3H-benzimidazol-5-yl(phenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 42883479
N-[3H-benzimidazol-5-yl(phenyl)methyl]-2-bromo-5-methoxybenzamide
CID 78836790
N-[3H-benzimidazol-5-yl(phenyl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 78839236
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-phenylpropanamide
CID 891641
N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24621615
2-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-phenylacetic acid
CID 119113378
(2R)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-phenylacetic acid
CID 119367695
N-[2-[[3H-benzimidazol-5-yl(phenyl)methyl]amino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 78886875

Frequently Asked Questions

What is the IUPAC name of N-[(S)-3H-benzimidazol-5-yl(phenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide?
The IUPAC name of N-[(S)-3H-benzimidazol-5-yl(phenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide (CID 25474476) is N-[(S)-3H-benzimidazol-5-yl(phenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide.
What is the SMILES notation for N-[(S)-3H-benzimidazol-5-yl(phenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide?
The canonical SMILES for N-[(S)-3H-benzimidazol-5-yl(phenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide is COc1cc(CCC(=O)N[C@@H](c2ccccc2)c2ccc3nc[nH]c3c2)cc(OC)c1.
What is the InChIKey of N-[(S)-3H-benzimidazol-5-yl(phenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide?
The InChIKey is MSYVRNMQUOJEEL-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-30-20-12-17(13-21(15-20)31-2)8-11-24(29)28-25(18-6-4-3-5-7-18)19-9-10-22-23(14-19)27-16-26-22/h3-7,9-10,12-16,25H,8,11H2,1-2H3,(H,26,27)(H,28,29)/t25-/m0/s1.
What are the key properties of N-[(S)-3H-benzimidazol-5-yl(phenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide?
N-[(S)-3H-benzimidazol-5-yl(phenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide has a molecular weight of 415.49 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-3H-benzimidazol-5-yl(phenyl)methyl]-3-(3,5-dimethoxyphenyl)propanamide is sourced from PubChem (CID 25474476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).