N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide

C16H21N3O — CID 79152015

IUPACN-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H21N3O/c1-18(13-15-8-6-7-14(11-15)12-17)16(20)19-9-4-2-3-5-10-19/h6-8,11H,2-5,9-10,13H2,1H3
InChIKeyDTXYGDKIUYITSQ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.99
Rot. Bonds2

About N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide

N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide (PubChem CID 79152015) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide
PubChem CID79152015
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H21N3O/c1-18(13-15-8-6-7-14(11-15)12-17)16(20)19-9-4-2-3-5-10-19/h6-8,11H,2-5,9-10,13H2,1H3
InChIKeyDTXYGDKIUYITSQ-UHFFFAOYSA-N
XLogP2.99
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-cyanophenyl)-N-methylazepane-1-carboxamide
CID 79152194
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
N-[(3-cyanophenyl)methyl]-N-methylpyrrolidine-1-sulfonamide
CID 62967428
N-[(3-cyanophenyl)methyl]-N-methyl-5-nitro-2-piperidin-1-ylbenzamide
CID 32590427
N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide
CID 64561888
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
1-[(3-cyanophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115579207
(2R)-N-[(3-cyanophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 104900946
N-[(3-cyanophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47161979

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide (CID 79152015) is N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide is CN(Cc1cccc(C#N)c1)C(=O)N1CCCCCC1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide?
The InChIKey is DTXYGDKIUYITSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-18(13-15-8-6-7-14(11-15)12-17)16(20)19-9-4-2-3-5-10-19/h6-8,11H,2-5,9-10,13H2,1H3.
What are the key properties of N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide?
N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide is sourced from PubChem (CID 79152015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).