2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide

C26H26ClN3O2 — CID 162396338

IUPAC2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide
SMILESO=C(NC1CCCC1)C(c1cccnc1)N(C(=O)CCl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H26ClN3O2/c27-17-24(31)30(23-14-12-20(13-15-23)19-7-2-1-3-8-19)25(21-9-6-16-28-18-21)26(32)29-22-10-4-5-11-22/h1-3,6-9,12-16,18,22,25H,4-5,10-11,17H2,(H,29,32)
InChIKeySDGWLVNADWPOQL-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.12
Rot. Bonds7

About 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide

2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide (PubChem CID 162396338) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide
PubChem CID162396338
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC Name2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide
SMILESO=C(NC1CCCC1)C(c1cccnc1)N(C(=O)CCl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H26ClN3O2/c27-17-24(31)30(23-14-12-20(13-15-23)19-7-2-1-3-8-19)25(21-9-6-16-28-18-21)26(32)29-22-10-4-5-11-22/h1-3,6-9,12-16,18,22,25H,4-5,10-11,17H2,(H,29,32)
InChIKeySDGWLVNADWPOQL-UHFFFAOYSA-N
XLogP5.12
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide?
The IUPAC name of 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide (CID 162396338) is 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide is O=C(NC1CCCC1)C(c1cccnc1)N(C(=O)CCl)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide?
The InChIKey is SDGWLVNADWPOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c27-17-24(31)30(23-14-12-20(13-15-23)19-7-2-1-3-8-19)25(21-9-6-16-28-18-21)26(32)29-22-10-4-5-11-22/h1-3,6-9,12-16,18,22,25H,4-5,10-11,17H2,(H,29,32).
What are the key properties of 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide?
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide has a molecular weight of 447.97 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclopentyl-2-pyridin-3-ylacetamide is sourced from PubChem (CID 162396338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).