N-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide

C15H20N4O — CID 62982489

IUPACN-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide
SMILESCN(C(=O)CN1CCCNCC1)c1cccc(C#N)c1
InChIInChI=1S/C15H20N4O/c1-18(14-5-2-4-13(10-14)11-16)15(20)12-19-8-3-6-17-7-9-19/h2,4-5,10,17H,3,6-9,12H2,1H3
InChIKeyMHQZRGFVBJKOEV-UHFFFAOYSA-N
MW272.35 g/mol
LogP0.82
Rot. Bonds3

About N-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide

N-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide (PubChem CID 62982489) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide
PubChem CID62982489
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC NameN-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide
SMILESCN(C(=O)CN1CCCNCC1)c1cccc(C#N)c1
InChIInChI=1S/C15H20N4O/c1-18(14-5-2-4-13(10-14)11-16)15(20)12-19-8-3-6-17-7-9-19/h2,4-5,10,17H,3,6-9,12H2,1H3
InChIKeyMHQZRGFVBJKOEV-UHFFFAOYSA-N
XLogP0.82
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride
CID 119906424
N-(3-cyanophenyl)-N,4-dimethylpentanamide
CID 60588260
2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylphenyl)acetamide
CID 62833998
2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid
CID 62839047
N-(3-cyanophenyl)-N-methylazepane-1-carboxamide
CID 79152194
N-(3-cyanophenyl)-N-methyl-3-phenylpropanamide
CID 47407952
5-bromo-N-(3-cyanophenyl)-N-methylpentanamide
CID 107910030
N-[(4-cyanophenyl)methyl]-N-methyl-2-piperazin-1-ylacetamide
CID 60940005
6-amino-N-(3-cyanophenyl)-N-methylhexanamide
CID 62983019
N-(3-cyanophenyl)-N-methyl-4-(methylamino)butanamide
CID 62982673
N-(3-cyanophenyl)-4-ethoxy-N-methylbutanamide
CID 78974691
2-(3-aminopyrazol-1-yl)-N-(3-cyanophenyl)-N-methylacetamide
CID 55139836

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide?
The IUPAC name of N-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide (CID 62982489) is N-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide is CN(C(=O)CN1CCCNCC1)c1cccc(C#N)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide?
The InChIKey is MHQZRGFVBJKOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-18(14-5-2-4-13(10-14)11-16)15(20)12-19-8-3-6-17-7-9-19/h2,4-5,10,17H,3,6-9,12H2,1H3.
What are the key properties of N-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide?
N-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide has a molecular weight of 272.35 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide is sourced from PubChem (CID 62982489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).