2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide

C23H26Cl2N2O3 — CID 12004949

IUPAC2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H26Cl2N2O3/c1-30-20-12-10-16(11-13-20)22(23(29)26-18-7-3-2-4-8-18)27(21(28)15-24)19-9-5-6-17(25)14-19/h5-6,9-14,18,22H,2-4,7-8,15H2,1H3,(H,26,29)
InChIKeyWZPVBLAQLFFXTN-UHFFFAOYSA-N
MW449.38 g/mol
LogP5.11
Rot. Bonds7

About 2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide

2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide (PubChem CID 12004949) has the molecular formula C23H26Cl2N2O3 and a molecular weight of 449.38 g/mol. Its IUPAC name is 2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
PubChem CID12004949
Molecular FormulaC23H26Cl2N2O3
Molecular Weight449.38 g/mol
Exact Mass448.13
IUPAC Name2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H26Cl2N2O3/c1-30-20-12-10-16(11-13-20)22(23(29)26-18-7-3-2-4-8-18)27(21(28)15-24)19-9-5-6-17(25)14-19/h5-6,9-14,18,22H,2-4,7-8,15H2,1H3,(H,26,29)
InChIKeyWZPVBLAQLFFXTN-UHFFFAOYSA-N
XLogP5.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.11
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)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide (CID 12004949) is 2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)CCl)c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
The InChIKey is WZPVBLAQLFFXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O3/c1-30-20-12-10-16(11-13-20)22(23(29)26-18-7-3-2-4-8-18)27(21(28)15-24)19-9-5-6-17(25)14-19/h5-6,9-14,18,22H,2-4,7-8,15H2,1H3,(H,26,29).
What are the key properties of 2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide has a molecular weight of 449.38 g/mol, XLogP of 5.11, 7 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)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 12004949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).