N-pentan-3-yl-3-phenylazepane-1-carboxamide

C18H28N2O — CID 121146230

IUPACN-pentan-3-yl-3-phenylazepane-1-carboxamide
SMILESCCC(CC)NC(=O)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C18H28N2O/c1-3-17(4-2)19-18(21)20-13-9-8-12-16(14-20)15-10-6-5-7-11-15/h5-7,10-11,16-17H,3-4,8-9,12-14H2,1-2H3,(H,19,21)
InChIKeyLRBSUOWARCQKMP-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.15
Rot. Bonds4

About N-pentan-3-yl-3-phenylazepane-1-carboxamide

N-pentan-3-yl-3-phenylazepane-1-carboxamide (PubChem CID 121146230) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is N-pentan-3-yl-3-phenylazepane-1-carboxamide.

Molecular Properties

Compound NameN-pentan-3-yl-3-phenylazepane-1-carboxamide
PubChem CID121146230
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC NameN-pentan-3-yl-3-phenylazepane-1-carboxamide
SMILESCCC(CC)NC(=O)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C18H28N2O/c1-3-17(4-2)19-18(21)20-13-9-8-12-16(14-20)15-10-6-5-7-11-15/h5-7,10-11,16-17H,3-4,8-9,12-14H2,1-2H3,(H,19,21)
InChIKeyLRBSUOWARCQKMP-UHFFFAOYSA-N
XLogP4.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide
CID 121146730
3-(4-methoxyphenyl)-N-pentan-3-ylazepane-1-carboxamide
CID 121147192
2-methyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608399
ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate
CID 90608416
N-benzhydryl-3-(4-fluorophenyl)azepane-1-carboxamide
CID 121130962
(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 99876758
2-methoxy-1-(3-phenylazepan-1-yl)ethanone
CID 90608413
3-methyl-1-(3-phenylpiperidin-1-yl)butan-1-one
CID 141126685
1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one
CID 121130947
(3S)-1-(hexan-3-ylcarbamoyl)piperidine-3-carboxylic acid
CID 81125361
3-phenyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608490
(2S)-2-amino-1-(3-phenylpyrrolidin-1-yl)butan-1-one
CID 79023414

Frequently Asked Questions

What is the IUPAC name of N-pentan-3-yl-3-phenylazepane-1-carboxamide?
The IUPAC name of N-pentan-3-yl-3-phenylazepane-1-carboxamide (CID 121146230) is N-pentan-3-yl-3-phenylazepane-1-carboxamide.
What is the SMILES notation for N-pentan-3-yl-3-phenylazepane-1-carboxamide?
The canonical SMILES for N-pentan-3-yl-3-phenylazepane-1-carboxamide is CCC(CC)NC(=O)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of N-pentan-3-yl-3-phenylazepane-1-carboxamide?
The InChIKey is LRBSUOWARCQKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-3-17(4-2)19-18(21)20-13-9-8-12-16(14-20)15-10-6-5-7-11-15/h5-7,10-11,16-17H,3-4,8-9,12-14H2,1-2H3,(H,19,21).
What are the key properties of N-pentan-3-yl-3-phenylazepane-1-carboxamide?
N-pentan-3-yl-3-phenylazepane-1-carboxamide has a molecular weight of 288.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-3-yl-3-phenylazepane-1-carboxamide is sourced from PubChem (CID 121146230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).