N-(4-bromo-2-cyanophenyl)azepane-2-carboxamide

C14H16BrN3O — CID 82708278

IUPACN-(4-bromo-2-cyanophenyl)azepane-2-carboxamide
SMILESN#Cc1cc(Br)ccc1NC(=O)C1CCCCCN1
InChIInChI=1S/C14H16BrN3O/c15-11-5-6-12(10(8-11)9-16)18-14(19)13-4-2-1-3-7-17-13/h5-6,8,13,17H,1-4,7H2,(H,18,19)
InChIKeyRIPYDWBDTZMOIA-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.79
Rot. Bonds2

About N-(4-bromo-2-cyanophenyl)azepane-2-carboxamide

N-(4-bromo-2-cyanophenyl)azepane-2-carboxamide (PubChem CID 82708278) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is N-(4-bromo-2-cyanophenyl)azepane-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-cyanophenyl)azepane-2-carboxamide
PubChem CID82708278
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC NameN-(4-bromo-2-cyanophenyl)azepane-2-carboxamide
SMILESN#Cc1cc(Br)ccc1NC(=O)C1CCCCCN1
InChIInChI=1S/C14H16BrN3O/c15-11-5-6-12(10(8-11)9-16)18-14(19)13-4-2-1-3-7-17-13/h5-6,8,13,17H,1-4,7H2,(H,18,19)
InChIKeyRIPYDWBDTZMOIA-UHFFFAOYSA-N
XLogP2.79
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(2-cyano-4-fluorophenyl)pyrrolidine-2-carboxamide
CID 82015903
(2R)-N-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 104913181
(2R)-N-[5-bromo-2-(dimethylamino)phenyl]piperidine-2-carboxamide
CID 93268970
(2R)-N-(2-bromo-4-chlorophenyl)piperidine-2-carboxamide
CID 104914354
(2S)-N-(4-bromophenyl)piperidine-2-carboxamide;hydrochloride
CID 119670350
N-(4-bromo-2-cyanophenyl)-2-methylcyclopropane-1-carboxamide
CID 81498745
N-(3-bromophenyl)piperidine-2-carboxamide
CID 18073202
N-(4-amino-2-cyanophenyl)cyclohexanecarboxamide
CID 43548995
N-(2-bromophenyl)piperidine-2-carboxamide
CID 18071832
(2S)-N-(2-bromo-5-methylphenyl)piperidine-2-carboxamide
CID 104914544
N-[4-bromo-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]pyrrolidine-2-carboxamide
CID 69170809
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide
CID 64561845

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-cyanophenyl)azepane-2-carboxamide?
The IUPAC name of N-(4-bromo-2-cyanophenyl)azepane-2-carboxamide (CID 82708278) is N-(4-bromo-2-cyanophenyl)azepane-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2-cyanophenyl)azepane-2-carboxamide?
The canonical SMILES for N-(4-bromo-2-cyanophenyl)azepane-2-carboxamide is N#Cc1cc(Br)ccc1NC(=O)C1CCCCCN1.
What is the InChIKey of N-(4-bromo-2-cyanophenyl)azepane-2-carboxamide?
The InChIKey is RIPYDWBDTZMOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c15-11-5-6-12(10(8-11)9-16)18-14(19)13-4-2-1-3-7-17-13/h5-6,8,13,17H,1-4,7H2,(H,18,19).
What are the key properties of N-(4-bromo-2-cyanophenyl)azepane-2-carboxamide?
N-(4-bromo-2-cyanophenyl)azepane-2-carboxamide has a molecular weight of 322.21 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-cyanophenyl)azepane-2-carboxamide is sourced from PubChem (CID 82708278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).