3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile

C18H18N2O — CID 62050959

IUPAC3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile
SMILESCc1ccc(C(=O)CN(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C18H18N2O/c1-15-8-10-16(11-9-15)18(21)14-20(13-5-12-19)17-6-3-2-4-7-17/h2-4,6-11H,5,13-14H2,1H3
InChIKeyZAOULYAYYXHSSE-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.60
Rot. Bonds6

About 3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile

3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile (PubChem CID 62050959) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile
PubChem CID62050959
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile
SMILESCc1ccc(C(=O)CN(CCC#N)c2ccccc2)cc1
InChIInChI=1S/C18H18N2O/c1-15-8-10-16(11-9-15)18(21)14-20(13-5-12-19)17-6-3-2-4-7-17/h2-4,6-11H,5,13-14H2,1H3
InChIKeyZAOULYAYYXHSSE-UHFFFAOYSA-N
XLogP3.60
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-[2-(2-bromophenyl)-2-oxoethyl]anilino)propanenitrile
CID 60679700
2-[N-(2-cyanoethyl)anilino]acetohydrazide
CID 63570453
N-(2-cyanoethyl)-N-(4-methylphenyl)benzamide
CID 2429232
3-(N-[2-(5-bromothiophen-2-yl)-2-oxoethyl]anilino)propanenitrile
CID 60679689
N-carbamoyl-2-[N-(2-cyanoethyl)anilino]acetamide
CID 24692153
2-[N-(4-cyanobutyl)anilino]acetic acid
CID 54925845
1-(4-hydroxyphenyl)-2-(N-[2-(4-hydroxyphenyl)-2-oxoethyl]anilino)ethanone
CID 53440375
N-(4-aminophenyl)-2-[N-(2-cyanoethyl)anilino]acetamide
CID 43824011
3-(N-methylanilino)-1-(4-methylphenyl)propan-1-one
CID 62612961
3-[benzyl(phenacyl)amino]propanenitrile
CID 12922240
2-[N-(2-cyanoethyl)anilino]-N-(cyclopropylmethyl)acetamide
CID 24703101
3-(N-pent-3-ynylanilino)propanenitrile
CID 104807671

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile?
The IUPAC name of 3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile (CID 62050959) is 3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile.
What is the SMILES notation for 3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile?
The canonical SMILES for 3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile is Cc1ccc(C(=O)CN(CCC#N)c2ccccc2)cc1.
What is the InChIKey of 3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile?
The InChIKey is ZAOULYAYYXHSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-15-8-10-16(11-9-15)18(21)14-20(13-5-12-19)17-6-3-2-4-7-17/h2-4,6-11H,5,13-14H2,1H3.
What are the key properties of 3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile?
3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile has a molecular weight of 278.36 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile is sourced from PubChem (CID 62050959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).