N-[(1S)-1-(2-bromophenyl)ethyl]azepane-2-carboxamide

C15H21BrN2O — CID 81397881

IUPACN-[(1S)-1-(2-bromophenyl)ethyl]azepane-2-carboxamide
SMILESC[C@H](NC(=O)C1CCCCCN1)c1ccccc1Br
InChIInChI=1S/C15H21BrN2O/c1-11(12-7-4-5-8-13(12)16)18-15(19)14-9-3-2-6-10-17-14/h4-5,7-8,11,14,17H,2-3,6,9-10H2,1H3,(H,18,19)/t11-,14?/m0/s1
InChIKeyHHUMUGWMGVTAOA-ZSOXZCCMSA-N
MW325.25 g/mol
LogP3.16
Rot. Bonds3

About N-[(1S)-1-(2-bromophenyl)ethyl]azepane-2-carboxamide

N-[(1S)-1-(2-bromophenyl)ethyl]azepane-2-carboxamide (PubChem CID 81397881) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromophenyl)ethyl]azepane-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromophenyl)ethyl]azepane-2-carboxamide
PubChem CID81397881
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC NameN-[(1S)-1-(2-bromophenyl)ethyl]azepane-2-carboxamide
SMILESC[C@H](NC(=O)C1CCCCCN1)c1ccccc1Br
InChIInChI=1S/C15H21BrN2O/c1-11(12-7-4-5-8-13(12)16)18-15(19)14-9-3-2-6-10-17-14/h4-5,7-8,11,14,17H,2-3,6,9-10H2,1H3,(H,18,19)/t11-,14?/m0/s1
InChIKeyHHUMUGWMGVTAOA-ZSOXZCCMSA-N
XLogP3.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[(1S)-1-(2-bromophenyl)ethyl]piperidine-2-carboxamide
CID 104914385
N-[(1S)-1-(2-chlorophenyl)ethyl]piperidine-2-carboxamide
CID 81378547
N-[1-(2-fluorophenyl)ethyl]piperidine-2-carboxamide
CID 54862061
N-[(1R)-1-phenylethyl]azepane-2-carboxamide
CID 78996687
(2S)-N-[1-(2-methoxyphenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119683030
N-[(1S)-1-phenylethyl]piperidine-2-carboxamide
CID 15445575
(2R)-N-[1-(2-chlorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 103794027
N-[(1R)-1-(2-bromophenyl)ethyl]-3-methylpiperidine-2-carboxamide
CID 107068435
(2R)-N-[1-[2-(difluoromethoxy)phenyl]ethyl]piperidine-2-carboxamide
CID 103808923
(2S)-N-[(1R)-1-(2-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81387712
N-[1-(2-bromophenyl)propan-2-yl]piperidine-2-carboxamide;hydrochloride
CID 119341127
N-[(1R)-1-(3-bromophenyl)ethyl]azepane-2-carboxamide
CID 81375889

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]azepane-2-carboxamide?
The IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]azepane-2-carboxamide (CID 81397881) is N-[(1S)-1-(2-bromophenyl)ethyl]azepane-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-bromophenyl)ethyl]azepane-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-bromophenyl)ethyl]azepane-2-carboxamide is C[C@H](NC(=O)C1CCCCCN1)c1ccccc1Br.
What is the InChIKey of N-[(1S)-1-(2-bromophenyl)ethyl]azepane-2-carboxamide?
The InChIKey is HHUMUGWMGVTAOA-ZSOXZCCMSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-11(12-7-4-5-8-13(12)16)18-15(19)14-9-3-2-6-10-17-14/h4-5,7-8,11,14,17H,2-3,6,9-10H2,1H3,(H,18,19)/t11-,14?/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromophenyl)ethyl]azepane-2-carboxamide?
N-[(1S)-1-(2-bromophenyl)ethyl]azepane-2-carboxamide has a molecular weight of 325.25 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromophenyl)ethyl]azepane-2-carboxamide is sourced from PubChem (CID 81397881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).