N-(5-cyano-2-methoxyphenyl)-4-methylazepane-1-carboxamide

C16H21N3O2 — CID 49286681

IUPACN-(5-cyano-2-methoxyphenyl)-4-methylazepane-1-carboxamide
SMILESCOc1ccc(C#N)cc1NC(=O)N1CCCC(C)CC1
InChIInChI=1S/C16H21N3O2/c1-12-4-3-8-19(9-7-12)16(20)18-14-10-13(11-17)5-6-15(14)21-2/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,18,20)
InChIKeyYFSRMBZIFOXSEK-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.22
Rot. Bonds2

About N-(5-cyano-2-methoxyphenyl)-4-methylazepane-1-carboxamide

N-(5-cyano-2-methoxyphenyl)-4-methylazepane-1-carboxamide (PubChem CID 49286681) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-(5-cyano-2-methoxyphenyl)-4-methylazepane-1-carboxamide.

Molecular Properties

Compound NameN-(5-cyano-2-methoxyphenyl)-4-methylazepane-1-carboxamide
PubChem CID49286681
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-(5-cyano-2-methoxyphenyl)-4-methylazepane-1-carboxamide
SMILESCOc1ccc(C#N)cc1NC(=O)N1CCCC(C)CC1
InChIInChI=1S/C16H21N3O2/c1-12-4-3-8-19(9-7-12)16(20)18-14-10-13(11-17)5-6-15(14)21-2/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,18,20)
InChIKeyYFSRMBZIFOXSEK-UHFFFAOYSA-N
XLogP3.22
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-cyano-2-methoxyphenyl)-3-hydroxypiperidine-1-carboxamide
CID 49286927
1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078336
(5-cyano-2-methoxyphenyl)carbamic acid
CID 91205767
N-(5-cyano-2-methylphenyl)azepane-1-carboxamide
CID 78983990
N-(5-cyano-2-methoxyphenyl)-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
CID 49286489
N-[3-(methanesulfonamido)-4-methoxyphenyl]-4-methylpiperidine-1-carboxamide
CID 154839545
4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile
CID 62403502
3-[(4-cyano-2-pyridinyl)oxymethyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 138988354
(2S)-N-(5-cyano-2-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 49182753
N-(2-bromo-5-cyanophenyl)-4-hydroxypiperidine-1-carboxamide
CID 127267215
N-(2-methoxy-5-nitrophenyl)pyrrolidine-1-carboxamide
CID 47191407
N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]azocane-1-carboxamide
CID 71935966

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2-methoxyphenyl)-4-methylazepane-1-carboxamide?
The IUPAC name of N-(5-cyano-2-methoxyphenyl)-4-methylazepane-1-carboxamide (CID 49286681) is N-(5-cyano-2-methoxyphenyl)-4-methylazepane-1-carboxamide.
What is the SMILES notation for N-(5-cyano-2-methoxyphenyl)-4-methylazepane-1-carboxamide?
The canonical SMILES for N-(5-cyano-2-methoxyphenyl)-4-methylazepane-1-carboxamide is COc1ccc(C#N)cc1NC(=O)N1CCCC(C)CC1.
What is the InChIKey of N-(5-cyano-2-methoxyphenyl)-4-methylazepane-1-carboxamide?
The InChIKey is YFSRMBZIFOXSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-4-3-8-19(9-7-12)16(20)18-14-10-13(11-17)5-6-15(14)21-2/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,18,20).
What are the key properties of N-(5-cyano-2-methoxyphenyl)-4-methylazepane-1-carboxamide?
N-(5-cyano-2-methoxyphenyl)-4-methylazepane-1-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-2-methoxyphenyl)-4-methylazepane-1-carboxamide is sourced from PubChem (CID 49286681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).