4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide

C16H18N4O — CID 103202774

IUPAC4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NCc2cc(C#N)n(C)c2)cc1
InChIInChI=1S/C16H18N4O/c1-19(2)16(21)13-4-6-14(7-5-13)18-10-12-8-15(9-17)20(3)11-12/h4-8,11,18H,10H2,1-3H3
InChIKeyIKQXMMFXIOGMBR-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.21
Rot. Bonds4

About 4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide

4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide (PubChem CID 103202774) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide
PubChem CID103202774
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NCc2cc(C#N)n(C)c2)cc1
InChIInChI=1S/C16H18N4O/c1-19(2)16(21)13-4-6-14(7-5-13)18-10-12-8-15(9-17)20(3)11-12/h4-8,11,18H,10H2,1-3H3
InChIKeyIKQXMMFXIOGMBR-UHFFFAOYSA-N
XLogP2.21
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide
CID 103202859
4-[(3-chloro-4-hydroxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 107678363
3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid
CID 103202922
4-[(3,4-dimethoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202497
4-[(3-bromophenyl)methylamino]-N,N-dimethylbenzamide
CID 43230444
N,N-dimethyl-4-(thiophen-3-ylmethylamino)benzamide
CID 43681971
methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate
CID 103202916
2-[4-(dimethylcarbamoyl)anilino]acetic acid
CID 58044865
4-[[(6-imidazol-1-yl-3-pyridinyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202852
4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202443
4-[(4-bromo-2,6-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203078
4-[(2,4-dihydroxyphenyl)methylamino]-N,N-dimethylbenzamide
CID 43681979

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide (CID 103202774) is 4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NCc2cc(C#N)n(C)c2)cc1.
What is the InChIKey of 4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide?
The InChIKey is IKQXMMFXIOGMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-19(2)16(21)13-4-6-14(7-5-13)18-10-12-8-15(9-17)20(3)11-12/h4-8,11,18H,10H2,1-3H3.
What are the key properties of 4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide?
4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide has a molecular weight of 282.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 103202774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).