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

C25H25Cl2N3O3 — CID 166630175

IUPAC2-(4-aminophenyl)-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2ccc(N)cc2)cc1Cl
InChIInChI=1S/C25H25Cl2N3O3/c1-33-22-12-11-20(15-21(22)27)30(23(31)16-26)24(18-7-9-19(28)10-8-18)25(32)29-14-13-17-5-3-2-4-6-17/h2-12,15,24H,13-14,16,28H2,1H3,(H,29,32)
InChIKeyGQHLZYVHKGRABN-UHFFFAOYSA-N
MW486.40 g/mol
LogP4.60
Rot. Bonds9

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

2-(4-aminophenyl)-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)acetamide (PubChem CID 166630175) has the molecular formula C25H25Cl2N3O3 and a molecular weight of 486.40 g/mol. Its IUPAC name is 2-(4-aminophenyl)-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)acetamide
PubChem CID166630175
Molecular FormulaC25H25Cl2N3O3
Molecular Weight486.40 g/mol
Exact Mass485.13
IUPAC Name2-(4-aminophenyl)-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2ccc(N)cc2)cc1Cl
InChIInChI=1S/C25H25Cl2N3O3/c1-33-22-12-11-20(15-21(22)27)30(23(31)16-26)24(18-7-9-19(28)10-8-18)25(32)29-14-13-17-5-3-2-4-6-17/h2-12,15,24H,13-14,16,28H2,1H3,(H,29,32)
InChIKeyGQHLZYVHKGRABN-UHFFFAOYSA-N
XLogP4.60
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-(4-aminophenyl)-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)acetamide (CID 166630175) is 2-(4-aminophenyl)-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-(4-aminophenyl)-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-(4-aminophenyl)-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)acetamide is COc1ccc(N(C(=O)CCl)C(C(=O)NCCc2ccccc2)c2ccc(N)cc2)cc1Cl.
What is the InChIKey of 2-(4-aminophenyl)-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)acetamide?
The InChIKey is GQHLZYVHKGRABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3/c1-33-22-12-11-20(15-21(22)27)30(23(31)16-26)24(18-7-9-19(28)10-8-18)25(32)29-14-13-17-5-3-2-4-6-17/h2-12,15,24H,13-14,16,28H2,1H3,(H,29,32).
What are the key properties of 2-(4-aminophenyl)-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)acetamide?
2-(4-aminophenyl)-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)acetamide has a molecular weight of 486.40 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-2-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 166630175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).