N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide

C16H22N4O — CID 56900491

IUPACN-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide
SMILESCN(C)C1CCCN(C(=O)Nc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H22N4O/c1-19(2)15-7-4-9-20(10-8-15)16(21)18-14-6-3-5-13(11-14)12-17/h3,5-6,11,15H,4,7-10H2,1-2H3,(H,18,21)
InChIKeyHFTQYKWDTKBUIG-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.51
Rot. Bonds2

About N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide

N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide (PubChem CID 56900491) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide
PubChem CID56900491
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC NameN-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide
SMILESCN(C)C1CCCN(C(=O)Nc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H22N4O/c1-19(2)15-7-4-9-20(10-8-15)16(21)18-14-6-3-5-13(11-14)12-17/h3,5-6,11,15H,4,7-10H2,1-2H3,(H,18,21)
InChIKeyHFTQYKWDTKBUIG-UHFFFAOYSA-N
XLogP2.51
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 113105776
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CID 84599104
N-(3-cyanophenyl)-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 103896286
(3R)-N-(3-cyanophenyl)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxamide
CID 97193180
N-(3-cyanophenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]acetamide
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(3S)-N-(3-cyanophenyl)-3-[[methyl(propyl)amino]methyl]pyrrolidine-1-carboxamide
CID 95783482
(3R,4R)-N-(3-cyanophenyl)-3-(dimethylamino)-4-methylsulfanylpyrrolidine-1-carboxamide
CID 97328470
N-(3-cyanophenyl)-4-[2-(diethylamino)ethoxy]piperidine-1-carboxamide
CID 75423322
N-(3-cyanophenyl)-3,5-dimethylpiperazine-1-carboxamide
CID 63872709
N-(3-cyanophenyl)-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108952404
(3R)-N-(3-cyanophenyl)-3-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidine-1-carboxamide
CID 95267695
N-(3-cyanophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 60969059

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide (CID 56900491) is N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide is CN(C)C1CCCN(C(=O)Nc2cccc(C#N)c2)CC1.
What is the InChIKey of N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide?
The InChIKey is HFTQYKWDTKBUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-19(2)15-7-4-9-20(10-8-15)16(21)18-14-6-3-5-13(11-14)12-17/h3,5-6,11,15H,4,7-10H2,1-2H3,(H,18,21).
What are the key properties of N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide?
N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide has a molecular weight of 286.38 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide is sourced from PubChem (CID 56900491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).