N-[(1R)-1-(3-chlorophenyl)ethyl]azepane-2-carboxamide

C15H21ClN2O — CID 81371968

IUPACN-[(1R)-1-(3-chlorophenyl)ethyl]azepane-2-carboxamide
SMILESC[C@@H](NC(=O)C1CCCCCN1)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O/c1-11(12-6-5-7-13(16)10-12)18-15(19)14-8-3-2-4-9-17-14/h5-7,10-11,14,17H,2-4,8-9H2,1H3,(H,18,19)/t11-,14?/m1/s1
InChIKeyCOYQLTHLPSZBJB-YNODCEANSA-N
MW280.80 g/mol
LogP3.05
Rot. Bonds3

About N-[(1R)-1-(3-chlorophenyl)ethyl]azepane-2-carboxamide

N-[(1R)-1-(3-chlorophenyl)ethyl]azepane-2-carboxamide (PubChem CID 81371968) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is N-[(1R)-1-(3-chlorophenyl)ethyl]azepane-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-chlorophenyl)ethyl]azepane-2-carboxamide
PubChem CID81371968
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC NameN-[(1R)-1-(3-chlorophenyl)ethyl]azepane-2-carboxamide
SMILESC[C@@H](NC(=O)C1CCCCCN1)c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O/c1-11(12-6-5-7-13(16)10-12)18-15(19)14-8-3-2-4-9-17-14/h5-7,10-11,14,17H,2-4,8-9H2,1H3,(H,18,19)/t11-,14?/m1/s1
InChIKeyCOYQLTHLPSZBJB-YNODCEANSA-N
XLogP3.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(3-bromophenyl)ethyl]azepane-2-carboxamide
CID 81375889
N-[(1R)-1-(3-fluorophenyl)ethyl]azepane-2-carboxamide
CID 81365964
N-[(1R)-1-phenylethyl]azepane-2-carboxamide
CID 78996687
(2R)-N-[(1R)-1-(3-bromophenyl)ethyl]piperidine-2-carboxamide
CID 104914374
N-[(1S)-1-phenylethyl]piperidine-2-carboxamide
CID 15445575
N-[1-(3-chlorophenyl)ethyl]-4-methylpiperidine-2-carboxamide
CID 114423587
(2S)-N-[(1R)-1-(3-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81360819
N-[1-(3-chlorophenyl)ethyl]-3-methylpiperidine-2-carboxamide
CID 107067843
(2R)-N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]piperidine-2-carboxamide;dihydrochloride
CID 119900377
N-[1-(3,4-difluorophenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119269548
(2S)-N-[1-(3-bromophenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119285496
N-(1-phenylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119261657

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]azepane-2-carboxamide?
The IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]azepane-2-carboxamide (CID 81371968) is N-[(1R)-1-(3-chlorophenyl)ethyl]azepane-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3-chlorophenyl)ethyl]azepane-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(3-chlorophenyl)ethyl]azepane-2-carboxamide is C[C@@H](NC(=O)C1CCCCCN1)c1cccc(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3-chlorophenyl)ethyl]azepane-2-carboxamide?
The InChIKey is COYQLTHLPSZBJB-YNODCEANSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-11(12-6-5-7-13(16)10-12)18-15(19)14-8-3-2-4-9-17-14/h5-7,10-11,14,17H,2-4,8-9H2,1H3,(H,18,19)/t11-,14?/m1/s1.
What are the key properties of N-[(1R)-1-(3-chlorophenyl)ethyl]azepane-2-carboxamide?
N-[(1R)-1-(3-chlorophenyl)ethyl]azepane-2-carboxamide has a molecular weight of 280.80 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-chlorophenyl)ethyl]azepane-2-carboxamide is sourced from PubChem (CID 81371968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).