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

C27H28ClN3O2 — CID 162396334

IUPAC2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
SMILESO=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H28ClN3O2/c28-18-25(32)31(24-15-13-21(14-16-24)20-8-3-1-4-9-20)26(22-10-7-17-29-19-22)27(33)30-23-11-5-2-6-12-23/h1,3-4,7-10,13-17,19,23,26H,2,5-6,11-12,18H2,(H,30,33)
InChIKeyYOSSAQNEWZONOJ-UHFFFAOYSA-N
MW461.99 g/mol
LogP5.51
Rot. Bonds7

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

2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide (PubChem CID 162396334) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
PubChem CID162396334
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC Name2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
SMILESO=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H28ClN3O2/c28-18-25(32)31(24-15-13-21(14-16-24)20-8-3-1-4-9-20)26(22-10-7-17-29-19-22)27(33)30-23-11-5-2-6-12-23/h1,3-4,7-10,13-17,19,23,26H,2,5-6,11-12,18H2,(H,30,33)
InChIKeyYOSSAQNEWZONOJ-UHFFFAOYSA-N
XLogP5.51
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.51
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-cyclohexyl-2-pyridin-3-ylacetamide?
The IUPAC name of 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide (CID 162396334) is 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide is O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
The InChIKey is YOSSAQNEWZONOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c28-18-25(32)31(24-15-13-21(14-16-24)20-8-3-1-4-9-20)26(22-10-7-17-29-19-22)27(33)30-23-11-5-2-6-12-23/h1,3-4,7-10,13-17,19,23,26H,2,5-6,11-12,18H2,(H,30,33).
What are the key properties of 2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide?
2-(N-(2-chloroacetyl)-4-phenylanilino)-N-cyclohexyl-2-pyridin-3-ylacetamide has a molecular weight of 461.99 g/mol, XLogP of 5.51, 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-cyclohexyl-2-pyridin-3-ylacetamide is sourced from PubChem (CID 162396334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).