2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-cyclohexyl-N-(2-phenylethyl)acetamide

C25H30Cl2N2O3 — CID 46897904

IUPAC2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-cyclohexyl-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)C2CCCCC2)cc1Cl
InChIInChI=1S/C25H30Cl2N2O3/c1-32-22-13-12-20(16-21(22)27)29(23(30)17-26)24(19-10-6-3-7-11-19)25(31)28-15-14-18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,19,24H,3,6-7,10-11,14-15,17H2,1H3,(H,28,31)
InChIKeyFETILWRZLQIJBI-UHFFFAOYSA-N
MW477.43 g/mol
LogP5.23
Rot. Bonds9

About 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-cyclohexyl-N-(2-phenylethyl)acetamide

2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-cyclohexyl-N-(2-phenylethyl)acetamide (PubChem CID 46897904) has the molecular formula C25H30Cl2N2O3 and a molecular weight of 477.43 g/mol. Its IUPAC name is 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-cyclohexyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-cyclohexyl-N-(2-phenylethyl)acetamide
PubChem CID46897904
Molecular FormulaC25H30Cl2N2O3
Molecular Weight477.43 g/mol
Exact Mass476.16
IUPAC Name2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-cyclohexyl-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)C2CCCCC2)cc1Cl
InChIInChI=1S/C25H30Cl2N2O3/c1-32-22-13-12-20(16-21(22)27)29(23(30)17-26)24(19-10-6-3-7-11-19)25(31)28-15-14-18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,19,24H,3,6-7,10-11,14-15,17H2,1H3,(H,28,31)
InChIKeyFETILWRZLQIJBI-UHFFFAOYSA-N
XLogP5.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 55.23
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-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-cyclohexyl-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-cyclohexyl-N-(2-phenylethyl)acetamide (CID 46897904) is 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-cyclohexyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-cyclohexyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-cyclohexyl-N-(2-phenylethyl)acetamide is COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)C2CCCCC2)cc1Cl.
What is the InChIKey of 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-cyclohexyl-N-(2-phenylethyl)acetamide?
The InChIKey is FETILWRZLQIJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O3/c1-32-22-13-12-20(16-21(22)27)29(23(30)17-26)24(19-10-6-3-7-11-19)25(31)28-15-14-18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,19,24H,3,6-7,10-11,14-15,17H2,1H3,(H,28,31).
What are the key properties of 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-cyclohexyl-N-(2-phenylethyl)acetamide?
2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-cyclohexyl-N-(2-phenylethyl)acetamide has a molecular weight of 477.43 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-2-cyclohexyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 46897904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).