3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile

C19H17ClN2O — CID 166617874

IUPAC3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCC(Cc3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C19H17ClN2O/c20-18-6-4-14(5-7-18)10-16-8-9-22(13-16)19(23)17-3-1-2-15(11-17)12-21/h1-7,11,16H,8-10,13H2
InChIKeyIVEGBPZWKYDLBO-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.92
Rot. Bonds3

About 3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile

3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 166617874) has the molecular formula C19H17ClN2O and a molecular weight of 324.81 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile
PubChem CID166617874
Molecular FormulaC19H17ClN2O
Molecular Weight324.81 g/mol
Exact Mass324.10
IUPAC Name3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCC(Cc3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C19H17ClN2O/c20-18-6-4-14(5-7-18)10-16-8-9-22(13-16)19(23)17-3-1-2-15(11-17)12-21/h1-7,11,16H,8-10,13H2
InChIKeyIVEGBPZWKYDLBO-UHFFFAOYSA-N
XLogP3.92
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
1-[3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 166613591
3-[3-(methoxymethyl)piperidine-1-carbonyl]benzonitrile
CID 90504865
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 56872040
3-(3-piperidin-1-ylpyrrolidine-1-carbonyl)benzonitrile
CID 63515337
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate
CID 2626235
(3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746304
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 63396004
(3S)-1-(4-chlorobenzoyl)-N-(3-cyanophenyl)piperidine-3-carboxamide
CID 9110672

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile (CID 166617874) is 3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCC(Cc3ccc(Cl)cc3)C2)c1.
What is the InChIKey of 3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is IVEGBPZWKYDLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O/c20-18-6-4-14(5-7-18)10-16-8-9-22(13-16)19(23)17-3-1-2-15(11-17)12-21/h1-7,11,16H,8-10,13H2.
What are the key properties of 3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile?
3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 324.81 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 166617874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).