N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide

C16H21N3O — CID 64561888

IUPACN-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)C1CCCCCN1
InChIInChI=1S/C16H21N3O/c1-19(12-14-7-5-6-13(10-14)11-17)16(20)15-8-3-2-4-9-18-15/h5-7,10,15,18H,2-4,8-9,12H2,1H3
InChIKeyQKLPODOPGAHUCF-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.05
Rot. Bonds3

About N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide

N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide (PubChem CID 64561888) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide
PubChem CID64561888
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)C1CCCCCN1
InChIInChI=1S/C16H21N3O/c1-19(12-14-7-5-6-13(10-14)11-17)16(20)15-8-3-2-4-9-18-15/h5-7,10,15,18H,2-4,8-9,12H2,1H3
InChIKeyQKLPODOPGAHUCF-UHFFFAOYSA-N
XLogP2.05
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(3-cyanophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 104900946
(2R)-N-[(3-chlorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 93367542
(2S)-N-[(3-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119717187
N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 60945392
(2S)-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 61164507
(2R)-N-methyl-N-(naphthalen-2-ylmethyl)piperidine-2-carboxamide
CID 103808154
(2S)-N-benzyl-N-methylpyrrolidine-2-carboxamide
CID 22691346
N-[(3-cyanophenyl)methyl]-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104519281
(2S)-N-[(3,4-difluorophenyl)methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119717254
(2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 61165078
N-methyl-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide;dihydrochloride
CID 119958234
N-[(4-chlorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 54944765

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide (CID 64561888) is N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide is CN(Cc1cccc(C#N)c1)C(=O)C1CCCCCN1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide?
The InChIKey is QKLPODOPGAHUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-19(12-14-7-5-6-13(10-14)11-17)16(20)15-8-3-2-4-9-18-15/h5-7,10,15,18H,2-4,8-9,12H2,1H3.
What are the key properties of N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide?
N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide is sourced from PubChem (CID 64561888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).