3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile

C19H19N3O — CID 167982038

IUPAC3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile
SMILESN#Cc1cccc(CC(=O)N2CCC(Nc3ccccc3)C2)c1
InChIInChI=1S/C19H19N3O/c20-13-16-6-4-5-15(11-16)12-19(23)22-10-9-18(14-22)21-17-7-2-1-3-8-17/h1-8,11,18,21H,9-10,12,14H2
InChIKeyCNPLGULOGFJXJI-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.81
Rot. Bonds4

About 3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile

3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile (PubChem CID 167982038) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile
PubChem CID167982038
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile
SMILESN#Cc1cccc(CC(=O)N2CCC(Nc3ccccc3)C2)c1
InChIInChI=1S/C19H19N3O/c20-13-16-6-4-5-15(11-16)12-19(23)22-10-9-18(14-22)21-17-7-2-1-3-8-17/h1-8,11,18,21H,9-10,12,14H2
InChIKeyCNPLGULOGFJXJI-UHFFFAOYSA-N
XLogP2.81
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032285
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
(3-anilinopyrrolidin-1-yl)-cyclopropylmethanone
CID 134813424
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
4-(4-cyanoanilino)piperidine-1-carboxylic acid
CID 69182626
2-phenyl-1-[3-(pyrazin-2-ylamino)pyrrolidin-1-yl]ethanone
CID 167905138
(3-anilinopyrrolidin-1-yl)-(5-benzyl-2-hydroxyphenyl)methanone
CID 56504216
3-[(1-cyclopropylpyrrolidin-3-yl)amino]benzonitrile
CID 62981268
2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 31692602
2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 95336142
1-(3-anilinopyrrolidin-1-yl)-3-(4-chlorophenoxy)propan-1-one
CID 56533520
3-phenyl-1-[(3R)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one
CID 95107492

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile?
The IUPAC name of 3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile (CID 167982038) is 3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile.
What is the SMILES notation for 3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile?
The canonical SMILES for 3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile is N#Cc1cccc(CC(=O)N2CCC(Nc3ccccc3)C2)c1.
What is the InChIKey of 3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile?
The InChIKey is CNPLGULOGFJXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c20-13-16-6-4-5-15(11-16)12-19(23)22-10-9-18(14-22)21-17-7-2-1-3-8-17/h1-8,11,18,21H,9-10,12,14H2.
What are the key properties of 3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile?
3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile has a molecular weight of 305.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile is sourced from PubChem (CID 167982038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).