N-(3-methylpentan-2-yl)azepane-1-carboxamide

C13H26N2O — CID 115591353

IUPACN-(3-methylpentan-2-yl)azepane-1-carboxamide
SMILESCCC(C)C(C)NC(=O)N1CCCCCC1
InChIInChI=1S/C13H26N2O/c1-4-11(2)12(3)14-13(16)15-9-7-5-6-8-10-15/h11-12H,4-10H2,1-3H3,(H,14,16)
InChIKeyOVYGEIBOVKLWNL-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.01
Rot. Bonds3

About N-(3-methylpentan-2-yl)azepane-1-carboxamide

N-(3-methylpentan-2-yl)azepane-1-carboxamide (PubChem CID 115591353) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is N-(3-methylpentan-2-yl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylpentan-2-yl)azepane-1-carboxamide
PubChem CID115591353
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC NameN-(3-methylpentan-2-yl)azepane-1-carboxamide
SMILESCCC(C)C(C)NC(=O)N1CCCCCC1
InChIInChI=1S/C13H26N2O/c1-4-11(2)12(3)14-13(16)15-9-7-5-6-8-10-15/h11-12H,4-10H2,1-3H3,(H,14,16)
InChIKeyOVYGEIBOVKLWNL-UHFFFAOYSA-N
XLogP3.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-cyclohexylazepane-1-carboxamide
CID 806154
3-Cyclohexyl-1,1-diisobutylurea
CID 4078219
N-cyclohexyl-4-methylpiperidine-1-carboxamide
CID 4207227
N-Ethyl-2-[(4-methylpiperidin-1-YL)methyl]azepane-1-carboxamide
CID 124042363
2-[(4-Methylpiperidin-1-YL)methyl]-N-propylazepane-1-carboxamide
CID 124072896
N-Cyclohexyl-4-[(4-methylpiperidin-1-YL)methyl]azepane-1-carboxamide
CID 124072912
N-cycloheptyl-4-methylpiperidine-1-carboxamide
CID 108987971
N-(4,4,4-trifluorobutan-2-yl)azepane-1-carboxamide
CID 105933179
4-ethyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
CID 113237896
4-methyl-N-(2,2,2-trifluoroethyl)azepane-1-carboxamide
CID 115596807
1-(azepan-3-yl)-3-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]urea
CID 131960753
N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,5-dimethylazepane-1-carboxamide
CID 132386814

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpentan-2-yl)azepane-1-carboxamide?
The IUPAC name of N-(3-methylpentan-2-yl)azepane-1-carboxamide (CID 115591353) is N-(3-methylpentan-2-yl)azepane-1-carboxamide.
What is the SMILES notation for N-(3-methylpentan-2-yl)azepane-1-carboxamide?
The canonical SMILES for N-(3-methylpentan-2-yl)azepane-1-carboxamide is CCC(C)C(C)NC(=O)N1CCCCCC1.
What is the InChIKey of N-(3-methylpentan-2-yl)azepane-1-carboxamide?
The InChIKey is OVYGEIBOVKLWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-4-11(2)12(3)14-13(16)15-9-7-5-6-8-10-15/h11-12H,4-10H2,1-3H3,(H,14,16).
What are the key properties of N-(3-methylpentan-2-yl)azepane-1-carboxamide?
N-(3-methylpentan-2-yl)azepane-1-carboxamide has a molecular weight of 226.36 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpentan-2-yl)azepane-1-carboxamide is sourced from PubChem (CID 115591353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).