N-[(1S)-1-(cyclohexen-1-yl)ethyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide

C21H28N4O2 — CID 97194553

IUPACN-[(1S)-1-(cyclohexen-1-yl)ethyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)nc(N1CCOCC1)n2C)C1=CCCCC1
InChIInChI=1S/C21H28N4O2/c1-15(16-6-4-3-5-7-16)22-20(26)17-8-9-19-18(14-17)23-21(24(19)2)25-10-12-27-13-11-25/h6,8-9,14-15H,3-5,7,10-13H2,1-2H3,(H,22,26)/t15-/m0/s1
InChIKeyHPAGUAWAULHQKK-HNNXBMFYSA-N
MW368.48 g/mol
LogP3.03
Rot. Bonds4

About N-[(1S)-1-(cyclohexen-1-yl)ethyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide

N-[(1S)-1-(cyclohexen-1-yl)ethyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide (PubChem CID 97194553) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[(1S)-1-(cyclohexen-1-yl)ethyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(cyclohexen-1-yl)ethyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
PubChem CID97194553
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[(1S)-1-(cyclohexen-1-yl)ethyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)nc(N1CCOCC1)n2C)C1=CCCCC1
InChIInChI=1S/C21H28N4O2/c1-15(16-6-4-3-5-7-16)22-20(26)17-8-9-19-18(14-17)23-21(24(19)2)25-10-12-27-13-11-25/h6,8-9,14-15H,3-5,7,10-13H2,1-2H3,(H,22,26)/t15-/m0/s1
InChIKeyHPAGUAWAULHQKK-HNNXBMFYSA-N
XLogP3.03
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 124749549
N-[(4-hydroxyphenyl)methyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 72912171
1-methyl-2-morpholin-4-yl-N-[(3R)-thiolan-3-yl]benzimidazole-5-carboxamide
CID 97196556
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 72873356
(1-methyl-2-morpholin-4-ylbenzimidazol-5-yl)-thiomorpholin-4-ylmethanone
CID 72940609
1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 72868991
3-[[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]methyl]benzoic acid
CID 72911503
(3S)-3-[(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)amino]pyrrolidine-3-carboxylic acid
CID 97275090
1-methyl-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 72913541
1-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-2-morpholin-4-ylbenzimidazole-5-carboxamide
CID 72927304
(2R)-1-(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)azetidine-2-carboxylic acid
CID 97275213
1-cyclopropyl-N-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]benzimidazole-5-carboxamide
CID 92625898

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(cyclohexen-1-yl)ethyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(cyclohexen-1-yl)ethyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide (CID 97194553) is N-[(1S)-1-(cyclohexen-1-yl)ethyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(cyclohexen-1-yl)ethyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(cyclohexen-1-yl)ethyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)nc(N1CCOCC1)n2C)C1=CCCCC1.
What is the InChIKey of N-[(1S)-1-(cyclohexen-1-yl)ethyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide?
The InChIKey is HPAGUAWAULHQKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15(16-6-4-3-5-7-16)22-20(26)17-8-9-19-18(14-17)23-21(24(19)2)25-10-12-27-13-11-25/h6,8-9,14-15H,3-5,7,10-13H2,1-2H3,(H,22,26)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(cyclohexen-1-yl)ethyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide?
N-[(1S)-1-(cyclohexen-1-yl)ethyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(cyclohexen-1-yl)ethyl]-1-methyl-2-morpholin-4-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 97194553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).