1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide

C18H24N4O2 — CID 87013528

IUPAC1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(N(CCC#N)C(=O)CN2CCCC2C(N)=O)c1C
InChIInChI=1S/C18H24N4O2/c1-13-6-3-7-15(14(13)2)22(11-5-9-19)17(23)12-21-10-4-8-16(21)18(20)24/h3,6-7,16H,4-5,8,10-12H2,1-2H3,(H2,20,24)
InChIKeyVHEIPQVCFNEOGA-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.50
Rot. Bonds6

About 1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide

1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 87013528) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide
PubChem CID87013528
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(N(CCC#N)C(=O)CN2CCCC2C(N)=O)c1C
InChIInChI=1S/C18H24N4O2/c1-13-6-3-7-15(14(13)2)22(11-5-9-19)17(23)12-21-10-4-8-16(21)18(20)24/h3,6-7,16H,4-5,8,10-12H2,1-2H3,(H2,20,24)
InChIKeyVHEIPQVCFNEOGA-UHFFFAOYSA-N
XLogP1.50
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 87014450
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide
CID 112840505
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 110897569
2-[4-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 87013547
N-(2-cyanoethyl)-N-(2,3-dimethylphenyl)-2-[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]acetamide
CID 86894509
N-(2-cyanoethyl)-2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-N-phenylacetamide
CID 51728114
1-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]pyrrolidine-2-carboxamide
CID 43288895
1-[2-(N-cyclohexylanilino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 57166210
N-(2-cyanoethyl)-2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 47010684
2-(2-benzylpyrrolidin-1-yl)-N-(2-cyanoethyl)-N-phenylacetamide
CID 47019444
(2S)-1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-N-phenylpyrrolidine-2-carboxamide
CID 94800274
1-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441928

Frequently Asked Questions

What is the IUPAC name of 1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide (CID 87013528) is 1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide is Cc1cccc(N(CCC#N)C(=O)CN2CCCC2C(N)=O)c1C.
What is the InChIKey of 1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The InChIKey is VHEIPQVCFNEOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-13-6-3-7-15(14(13)2)22(11-5-9-19)17(23)12-21-10-4-8-16(21)18(20)24/h3,6-7,16H,4-5,8,10-12H2,1-2H3,(H2,20,24).
What are the key properties of 1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide?
1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 328.42 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[N-(2-cyanoethyl)-2,3-dimethylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 87013528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).