4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile

C19H21N3O — CID 133457850

IUPAC4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N(C)CCN(C)c1ccccc1
InChIInChI=1S/C19H21N3O/c1-15(23)18-10-9-16(14-20)13-19(18)22(3)12-11-21(2)17-7-5-4-6-8-17/h4-10,13H,11-12H2,1-3H3
InChIKeyQUQMKZMATYCICQ-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.33
Rot. Bonds6

About 4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile

4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile (PubChem CID 133457850) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile
PubChem CID133457850
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N(C)CCN(C)c1ccccc1
InChIInChI=1S/C19H21N3O/c1-15(23)18-10-9-16(14-20)13-19(18)22(3)12-11-21(2)17-7-5-4-6-8-17/h4-10,13H,11-12H2,1-3H3
InChIKeyQUQMKZMATYCICQ-UHFFFAOYSA-N
XLogP3.33
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-3-[3-(dimethylamino)propyl-methylamino]benzonitrile
CID 113372787
4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile
CID 113372764
5-[3-(2-acetyl-5-cyano-N-methylanilino)propyl]-3-amino-1H-pyrazole-4-carbonitrile
CID 133466154
4-acetyl-3-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 114949947
4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
4-acetyl-3-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 113372801
4-[2-(N-methylanilino)acetyl]benzonitrile
CID 43227448
4-acetyl-3-[tert-butyl(prop-2-enyl)amino]benzonitrile
CID 113372800
3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile
CID 133478637
3-cyano-N-[3-(N-methylanilino)propyl]benzamide
CID 24708607
4-acetyl-3-[cyclopropyl(cyclopropylmethyl)amino]benzonitrile
CID 113372790
2-(2-acetyl-5-cyanoanilino)-N,N-dimethylacetamide
CID 133466049

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile?
The IUPAC name of 4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile (CID 133457850) is 4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile?
The canonical SMILES for 4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile is CC(=O)c1ccc(C#N)cc1N(C)CCN(C)c1ccccc1.
What is the InChIKey of 4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile?
The InChIKey is QUQMKZMATYCICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-15(23)18-10-9-16(14-20)13-19(18)22(3)12-11-21(2)17-7-5-4-6-8-17/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile?
4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile has a molecular weight of 307.40 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]benzonitrile is sourced from PubChem (CID 133457850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).