N-(3-ethynylphenyl)azepane-2-carboxamide

C15H18N2O — CID 64564559

IUPACN-(3-ethynylphenyl)azepane-2-carboxamide
SMILESC#Cc1cccc(NC(=O)C2CCCCCN2)c1
InChIInChI=1S/C15H18N2O/c1-2-12-7-6-8-13(11-12)17-15(18)14-9-4-3-5-10-16-14/h1,6-8,11,14,16H,3-5,9-10H2,(H,17,18)
InChIKeyGFNWSBSGRHBDHA-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.14
Rot. Bonds2

About N-(3-ethynylphenyl)azepane-2-carboxamide

N-(3-ethynylphenyl)azepane-2-carboxamide (PubChem CID 64564559) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is N-(3-ethynylphenyl)azepane-2-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)azepane-2-carboxamide
PubChem CID64564559
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC NameN-(3-ethynylphenyl)azepane-2-carboxamide
SMILESC#Cc1cccc(NC(=O)C2CCCCCN2)c1
InChIInChI=1S/C15H18N2O/c1-2-12-7-6-8-13(11-12)17-15(18)14-9-4-3-5-10-16-14/h1,6-8,11,14,16H,3-5,9-10H2,(H,17,18)
InChIKeyGFNWSBSGRHBDHA-UHFFFAOYSA-N
XLogP2.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(3-cyanophenyl)pyrrolidine-2-carboxamide
CID 104900460
3-(azepane-2-carbonylamino)benzoic acid
CID 64563826
N-(3-bromophenyl)piperidine-2-carboxamide
CID 18073202
N-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide
CID 64561657
(2R)-N-(3-chlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119671014
3-[[(2R)-piperidine-2-carbonyl]amino]benzoic acid
CID 104913517
(2R)-N-(3-methoxyphenyl)azepane-2-carboxamide
CID 124509646
N-(3-ethynylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66469161
N-(3-aminophenyl)pyrrolidine-2-carboxamide
CID 110481304
methyl N-[3-[[(2S)-piperidine-2-carbonyl]amino]phenyl]carbamate
CID 103809256
N-[3-(2-methylpropanoylamino)phenyl]piperidine-2-carboxamide
CID 43710007
(2S)-N-phenylpiperidine-2-carboxamide;hydrochloride
CID 68574355

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)azepane-2-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)azepane-2-carboxamide (CID 64564559) is N-(3-ethynylphenyl)azepane-2-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)azepane-2-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)azepane-2-carboxamide is C#Cc1cccc(NC(=O)C2CCCCCN2)c1.
What is the InChIKey of N-(3-ethynylphenyl)azepane-2-carboxamide?
The InChIKey is GFNWSBSGRHBDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-2-12-7-6-8-13(11-12)17-15(18)14-9-4-3-5-10-16-14/h1,6-8,11,14,16H,3-5,9-10H2,(H,17,18).
What are the key properties of N-(3-ethynylphenyl)azepane-2-carboxamide?
N-(3-ethynylphenyl)azepane-2-carboxamide has a molecular weight of 242.32 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)azepane-2-carboxamide is sourced from PubChem (CID 64564559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).