N-[(4S,5S)-1-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-5-hydroxyazepan-4-yl]-2-methylpropanamide

C21H30N4O3 — CID 110162803

IUPACN-[(4S,5S)-1-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-5-hydroxyazepan-4-yl]-2-methylpropanamide
SMILESCCn1c(C)nc2cc(C(=O)N3CC[C@H](NC(=O)C(C)C)[C@@H](O)CC3)ccc21
InChIInChI=1S/C21H30N4O3/c1-5-25-14(4)22-17-12-15(6-7-18(17)25)21(28)24-10-8-16(19(26)9-11-24)23-20(27)13(2)3/h6-7,12-13,16,19,26H,5,8-11H2,1-4H3,(H,23,27)/t16-,19-/m0/s1
InChIKeyOESZBGGMVVUHKQ-LPHOPBHVSA-N
MW386.50 g/mol
LogP2.10
Rot. Bonds4

About N-[(4S,5S)-1-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-5-hydroxyazepan-4-yl]-2-methylpropanamide

N-[(4S,5S)-1-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-5-hydroxyazepan-4-yl]-2-methylpropanamide (PubChem CID 110162803) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[(4S,5S)-1-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-5-hydroxyazepan-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(4S,5S)-1-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-5-hydroxyazepan-4-yl]-2-methylpropanamide
PubChem CID110162803
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-[(4S,5S)-1-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-5-hydroxyazepan-4-yl]-2-methylpropanamide
SMILESCCn1c(C)nc2cc(C(=O)N3CC[C@H](NC(=O)C(C)C)[C@@H](O)CC3)ccc21
InChIInChI=1S/C21H30N4O3/c1-5-25-14(4)22-17-12-15(6-7-18(17)25)21(28)24-10-8-16(19(26)9-11-24)23-20(27)13(2)3/h6-7,12-13,16,19,26H,5,8-11H2,1-4H3,(H,23,27)/t16-,19-/m0/s1
InChIKeyOESZBGGMVVUHKQ-LPHOPBHVSA-N
XLogP2.10
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone
CID 110163626
N,N-diethyl-4-[[(1-ethyl-2-methylbenzimidazole-5-carbonyl)amino]carbamoyl]piperidine-1-carboxamide
CID 46428685
cyclopropyl-(1-ethyl-2-methylbenzimidazol-5-yl)methanone
CID 82494804
1-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperidine-4-carboxamide
CID 110765911
1-ethyl-2-methyl-N'-[(2R)-oxolane-2-carbonyl]benzimidazole-5-carbohydrazide
CID 27165622
1-ethyl-2-methyl-N'-[(2S)-oxolane-2-carbonyl]benzimidazole-5-carbohydrazide
CID 27165621
(1,2-dimethylbenzimidazol-5-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023368
N'-(2,6-difluorobenzoyl)-1-ethyl-2-methylbenzimidazole-5-carbohydrazide
CID 36704035
2-(1-ethyl-2-methylbenzimidazol-5-yl)-2-oxoacetic acid
CID 82495640
2-[1-(1-ethyl-2-methylbenzimidazole-5-carbonyl)piperidin-3-yl]-6-methyl-1H-pyridin-4-one
CID 110225300
1-ethyl-2-methyl-N'-[(3S)-3-phenylbutanoyl]benzimidazole-5-carbohydrazide
CID 2090701
2-bromo-1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone
CID 87941694

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-1-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-5-hydroxyazepan-4-yl]-2-methylpropanamide?
The IUPAC name of N-[(4S,5S)-1-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-5-hydroxyazepan-4-yl]-2-methylpropanamide (CID 110162803) is N-[(4S,5S)-1-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-5-hydroxyazepan-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(4S,5S)-1-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-5-hydroxyazepan-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[(4S,5S)-1-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-5-hydroxyazepan-4-yl]-2-methylpropanamide is CCn1c(C)nc2cc(C(=O)N3CC[C@H](NC(=O)C(C)C)[C@@H](O)CC3)ccc21.
What is the InChIKey of N-[(4S,5S)-1-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-5-hydroxyazepan-4-yl]-2-methylpropanamide?
The InChIKey is OESZBGGMVVUHKQ-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-5-25-14(4)22-17-12-15(6-7-18(17)25)21(28)24-10-8-16(19(26)9-11-24)23-20(27)13(2)3/h6-7,12-13,16,19,26H,5,8-11H2,1-4H3,(H,23,27)/t16-,19-/m0/s1.
What are the key properties of N-[(4S,5S)-1-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-5-hydroxyazepan-4-yl]-2-methylpropanamide?
N-[(4S,5S)-1-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-5-hydroxyazepan-4-yl]-2-methylpropanamide has a molecular weight of 386.50 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-1-(1-ethyl-2-methylbenzimidazole-5-carbonyl)-5-hydroxyazepan-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110162803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).