[(4S)-4-tert-butylazepan-1-yl]-(1H-imidazol-2-yl)methanone

C14H23N3O — CID 164633491

IUPAC[(4S)-4-tert-butylazepan-1-yl]-(1H-imidazol-2-yl)methanone
SMILESCC(C)(C)[C@H]1CCCN(C(=O)c2ncc[nH]2)CC1
InChIInChI=1S/C14H23N3O/c1-14(2,3)11-5-4-9-17(10-6-11)13(18)12-15-7-8-16-12/h7-8,11H,4-6,9-10H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyIIYFCDOEZPHIJR-NSHDSACASA-N
MW249.36 g/mol
LogP2.70
Rot. Bonds1

About [(4S)-4-tert-butylazepan-1-yl]-(1H-imidazol-2-yl)methanone

[(4S)-4-tert-butylazepan-1-yl]-(1H-imidazol-2-yl)methanone (PubChem CID 164633491) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is [(4S)-4-tert-butylazepan-1-yl]-(1H-imidazol-2-yl)methanone.

Molecular Properties

Compound Name[(4S)-4-tert-butylazepan-1-yl]-(1H-imidazol-2-yl)methanone
PubChem CID164633491
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name[(4S)-4-tert-butylazepan-1-yl]-(1H-imidazol-2-yl)methanone
SMILESCC(C)(C)[C@H]1CCCN(C(=O)c2ncc[nH]2)CC1
InChIInChI=1S/C14H23N3O/c1-14(2,3)11-5-4-9-17(10-6-11)13(18)12-15-7-8-16-12/h7-8,11H,4-6,9-10H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyIIYFCDOEZPHIJR-NSHDSACASA-N
XLogP2.70
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 75424556
Piperidinocarbonylimidazole
CID 54177693
1-[3-ethyl-4-(1H-imidazol-2-ylmethylamino)piperidin-1-yl]-2-methylpropan-1-one
CID 71927379
N-[3-(1H-Imidazol-2-YL)propyl]-2-(4-methyl-1,4-diazepan-1-YL)acetamide
CID 91788072
2-imidazol-1-yl-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 97574430
N-(1H-imidazol-2-ylmethyl)-N'-[(1-isobutylcyclobutyl)methyl]-N-methylurea
CID 122559126
1H-imidazol-2-yl-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 164626946
1H-imidazol-2-yl-[(2S)-4-methyl-2-(2-methylpropyl)piperazin-1-yl]methanone
CID 164633874
Imidazole-2-carboxylic acid n-butylamide
CID 12394411
N-hexyl-1-methylimidazole-2-carboxamide
CID 162400455
1H-imidazol-2-yl-[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
CID 126820236
1H-imidazol-2-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 126821129

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-tert-butylazepan-1-yl]-(1H-imidazol-2-yl)methanone?
The IUPAC name of [(4S)-4-tert-butylazepan-1-yl]-(1H-imidazol-2-yl)methanone (CID 164633491) is [(4S)-4-tert-butylazepan-1-yl]-(1H-imidazol-2-yl)methanone.
What is the SMILES notation for [(4S)-4-tert-butylazepan-1-yl]-(1H-imidazol-2-yl)methanone?
The canonical SMILES for [(4S)-4-tert-butylazepan-1-yl]-(1H-imidazol-2-yl)methanone is CC(C)(C)[C@H]1CCCN(C(=O)c2ncc[nH]2)CC1.
What is the InChIKey of [(4S)-4-tert-butylazepan-1-yl]-(1H-imidazol-2-yl)methanone?
The InChIKey is IIYFCDOEZPHIJR-NSHDSACASA-N. The full InChI is InChI=1S/C14H23N3O/c1-14(2,3)11-5-4-9-17(10-6-11)13(18)12-15-7-8-16-12/h7-8,11H,4-6,9-10H2,1-3H3,(H,15,16)/t11-/m0/s1.
What are the key properties of [(4S)-4-tert-butylazepan-1-yl]-(1H-imidazol-2-yl)methanone?
[(4S)-4-tert-butylazepan-1-yl]-(1H-imidazol-2-yl)methanone has a molecular weight of 249.36 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-tert-butylazepan-1-yl]-(1H-imidazol-2-yl)methanone is sourced from PubChem (CID 164633491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).