N-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide

C16H23ClN2O — CID 116655792

IUPACN-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)N1CCCCCC1
InChIInChI=1S/C16H23ClN2O/c1-13(14-8-7-9-15(17)12-14)18(2)16(20)19-10-5-3-4-6-11-19/h7-9,12-13H,3-6,10-11H2,1-2H3
InChIKeyYRDWWHXXLXLDHM-UHFFFAOYSA-N
MW294.83 g/mol
LogP4.33
Rot. Bonds2

About N-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide

N-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide (PubChem CID 116655792) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide
PubChem CID116655792
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)N1CCCCCC1
InChIInChI=1S/C16H23ClN2O/c1-13(14-8-7-9-15(17)12-14)18(2)16(20)19-10-5-3-4-6-11-19/h7-9,12-13H,3-6,10-11H2,1-2H3
InChIKeyYRDWWHXXLXLDHM-UHFFFAOYSA-N
XLogP4.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide (CID 116655792) is N-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide is CC(c1cccc(Cl)c1)N(C)C(=O)N1CCCCCC1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide?
The InChIKey is YRDWWHXXLXLDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-13(14-8-7-9-15(17)12-14)18(2)16(20)19-10-5-3-4-6-11-19/h7-9,12-13H,3-6,10-11H2,1-2H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide?
N-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide has a molecular weight of 294.83 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide is sourced from PubChem (CID 116655792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).