(2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide

C23H30N4O2 — CID 126490288

IUPAC(2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide
SMILESCCOCCn1c(CN[C@@H](CC)C(N)=O)nc2ccc(-c3ccc(C)cc3)cc21
InChIInChI=1S/C23H30N4O2/c1-4-19(23(24)28)25-15-22-26-20-11-10-18(17-8-6-16(3)7-9-17)14-21(20)27(22)12-13-29-5-2/h6-11,14,19,25H,4-5,12-13,15H2,1-3H3,(H2,24,28)/t19-/m0/s1
InChIKeyPAPHHQNYPJOXRM-IBGZPJMESA-N
MW394.52 g/mol
LogP3.40
Rot. Bonds10

About (2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide

(2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide (PubChem CID 126490288) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide.

Molecular Properties

Compound Name(2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide
PubChem CID126490288
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide
SMILESCCOCCn1c(CN[C@@H](CC)C(N)=O)nc2ccc(-c3ccc(C)cc3)cc21
InChIInChI=1S/C23H30N4O2/c1-4-19(23(24)28)25-15-22-26-20-11-10-18(17-8-6-16(3)7-9-17)14-21(20)27(22)12-13-29-5-2/h6-11,14,19,25H,4-5,12-13,15H2,1-3H3,(H2,24,28)/t19-/m0/s1
InChIKeyPAPHHQNYPJOXRM-IBGZPJMESA-N
XLogP3.40
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)benzimidazol-2-yl]methylamino]-2-methylpropanamide
CID 58532089
(2S)-2-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methylamino]propanamide
CID 67427219
(2S)-2-[[6-(3,4-difluorophenyl)-1-(2-ethoxyethyl)-5-methylbenzimidazol-2-yl]methylamino]propanamide
CID 58532104
(2R)-4-[5-(4-chlorophenyl)-1-(2-ethoxyethyl)benzimidazol-2-yl]-2-methylbutanamide
CID 58532047
N-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]-4-methylbenzamide
CID 17007225
2-amino-N-[[1-(2-ethoxyethyl)-6-phenoxybenzimidazol-2-yl]methyl]acetamide
CID 67427274
(2S)-2-[[1-(2-ethoxyethyl)-7-(4-methoxyphenyl)-2-oxoquinolin-3-yl]methylamino]propanamide
CID 143687890
2-[6-chloro-1-(2-ethoxyethyl)benzimidazol-2-yl]ethanamine
CID 46309314
(2S)-2-[[6-(4-fluorophenoxy)-1-(2-methoxyethyl)benzimidazol-2-yl]methylamino]propanamide
CID 58532117
2-[[1-(2-ethoxyethyl)-6-(4-fluorophenyl)-2-oxoquinolin-3-yl]methylamino]propanamide
CID 143688058
N-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methyl]pyridine-4-carboxamide
CID 16965654
6-chloro-2-[(2,4-dimethylphenoxy)methyl]-1-(2-ethoxyethyl)benzimidazole
CID 46309291

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide?
The IUPAC name of (2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide (CID 126490288) is (2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide.
What is the SMILES notation for (2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide?
The canonical SMILES for (2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide is CCOCCn1c(CN[C@@H](CC)C(N)=O)nc2ccc(-c3ccc(C)cc3)cc21.
What is the InChIKey of (2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide?
The InChIKey is PAPHHQNYPJOXRM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N4O2/c1-4-19(23(24)28)25-15-22-26-20-11-10-18(17-8-6-16(3)7-9-17)14-21(20)27(22)12-13-29-5-2/h6-11,14,19,25H,4-5,12-13,15H2,1-3H3,(H2,24,28)/t19-/m0/s1.
What are the key properties of (2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide?
(2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide has a molecular weight of 394.52 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2-ethoxyethyl)-6-(4-methylphenyl)benzimidazol-2-yl]methylamino]butanamide is sourced from PubChem (CID 126490288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).