3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide

C18H16ClN3O — CID 175084708

IUPAC3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide
SMILESN#CN1CCC(NC(=O)c2ccc(-c3ccccc3)c(Cl)c2)C1
InChIInChI=1S/C18H16ClN3O/c19-17-10-14(6-7-16(17)13-4-2-1-3-5-13)18(23)21-15-8-9-22(11-15)12-20/h1-7,10,15H,8-9,11H2,(H,21,23)
InChIKeyXNTKNRYNYJWKEF-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.29
Rot. Bonds3

About 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide

3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide (PubChem CID 175084708) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide
PubChem CID175084708
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide
SMILESN#CN1CCC(NC(=O)c2ccc(-c3ccccc3)c(Cl)c2)C1
InChIInChI=1S/C18H16ClN3O/c19-17-10-14(6-7-16(17)13-4-2-1-3-5-13)18(23)21-15-8-9-22(11-15)12-20/h1-7,10,15H,8-9,11H2,(H,21,23)
InChIKeyXNTKNRYNYJWKEF-UHFFFAOYSA-N
XLogP3.29
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide?
The IUPAC name of 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide (CID 175084708) is 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide.
What is the SMILES notation for 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide?
The canonical SMILES for 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide is N#CN1CCC(NC(=O)c2ccc(-c3ccccc3)c(Cl)c2)C1.
What is the InChIKey of 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide?
The InChIKey is XNTKNRYNYJWKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c19-17-10-14(6-7-16(17)13-4-2-1-3-5-13)18(23)21-15-8-9-22(11-15)12-20/h1-7,10,15H,8-9,11H2,(H,21,23).
What are the key properties of 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide?
3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide has a molecular weight of 325.80 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-cyanopyrrolidin-3-yl)-4-phenylbenzamide is sourced from PubChem (CID 175084708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).