(4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide

C18H24N4O — CID 95186692

IUPAC(4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide
SMILESO=C(NCCn1ccnc1)N1CCC[C@H](c2ccccc2)CC1
InChIInChI=1S/C18H24N4O/c23-18(20-10-14-21-13-9-19-15-21)22-11-4-7-17(8-12-22)16-5-2-1-3-6-16/h1-3,5-6,9,13,15,17H,4,7-8,10-12,14H2,(H,20,23)/t17-/m0/s1
InChIKeyCJOMZLSZBHCAEL-KRWDZBQOSA-N
MW312.42 g/mol
LogP2.86
Rot. Bonds4

About (4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide

(4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide (PubChem CID 95186692) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide
PubChem CID95186692
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide
SMILESO=C(NCCn1ccnc1)N1CCC[C@H](c2ccccc2)CC1
InChIInChI=1S/C18H24N4O/c23-18(20-10-14-21-13-9-19-15-21)22-11-4-7-17(8-12-22)16-5-2-1-3-6-16/h1-3,5-6,9,13,15,17H,4,7-8,10-12,14H2,(H,20,23)/t17-/m0/s1
InChIKeyCJOMZLSZBHCAEL-KRWDZBQOSA-N
XLogP2.86
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-imidazol-1-ylpropyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723000
(4S)-N-(2-imidazol-1-ylethyl)-4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepane-1-carboxamide
CID 129338736
N-[2-[4-[2-(2-imidazol-1-ylethoxy)phenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide
CID 143553490
N-(4-imidazol-1-ylbutyl)-3-methylpiperidine-1-carboxamide
CID 60547179
4-[(4-phenylpiperidine-1-carbonyl)amino]butanoic acid
CID 122021606
4-(imidazol-1-ylmethyl)-N-(3-phenylpropyl)piperidine-1-carboxamide
CID 90493869
(3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 97206856
3-[(4-fluorophenoxy)methyl]-N-(2-imidazol-1-ylethyl)piperidine-1-carboxamide
CID 119071193
4-(2-hydroxyethyl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]piperazine-1-carboxamide
CID 121495919
3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid
CID 97196298
N-(2-imidazol-1-ylethyl)-1,2,3,4-tetrahydroquinoxaline-2-carboxamide
CID 107356078
(3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
CID 136588099

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide?
The IUPAC name of (4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide (CID 95186692) is (4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide.
What is the SMILES notation for (4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide?
The canonical SMILES for (4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide is O=C(NCCn1ccnc1)N1CCC[C@H](c2ccccc2)CC1.
What is the InChIKey of (4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide?
The InChIKey is CJOMZLSZBHCAEL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24N4O/c23-18(20-10-14-21-13-9-19-15-21)22-11-4-7-17(8-12-22)16-5-2-1-3-6-16/h1-3,5-6,9,13,15,17H,4,7-8,10-12,14H2,(H,20,23)/t17-/m0/s1.
What are the key properties of (4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide?
(4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide has a molecular weight of 312.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2-imidazol-1-ylethyl)-4-phenylazepane-1-carboxamide is sourced from PubChem (CID 95186692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).