2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide

C28H36ClFN2O4 — CID 86809966

IUPAC2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
SMILESCCCOc1ccc(C(C(=O)NC2CCC(C)CC2)N(Cc2ccc(F)cc2)C(=O)CCl)cc1OC
InChIInChI=1S/C28H36ClFN2O4/c1-4-15-36-24-14-9-21(16-25(24)35-3)27(28(34)31-23-12-5-19(2)6-13-23)32(26(33)17-29)18-20-7-10-22(30)11-8-20/h7-11,14,16,19,23,27H,4-6,12-13,15,17-18H2,1-3H3,(H,31,34)
InChIKeyMDWUMWTWPYXOBE-UHFFFAOYSA-N
MW519.06 g/mol
LogP5.63
Rot. Bonds11

About 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide

2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide (PubChem CID 86809966) has the molecular formula C28H36ClFN2O4 and a molecular weight of 519.06 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
PubChem CID86809966
Molecular FormulaC28H36ClFN2O4
Molecular Weight519.06 g/mol
Exact Mass518.23
IUPAC Name2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
SMILESCCCOc1ccc(C(C(=O)NC2CCC(C)CC2)N(Cc2ccc(F)cc2)C(=O)CCl)cc1OC
InChIInChI=1S/C28H36ClFN2O4/c1-4-15-36-24-14-9-21(16-25(24)35-3)27(28(34)31-23-12-5-19(2)6-13-23)32(26(33)17-29)18-20-7-10-22(30)11-8-20/h7-11,14,16,19,23,27H,4-6,12-13,15,17-18H2,1-3H3,(H,31,34)
InChIKeyMDWUMWTWPYXOBE-UHFFFAOYSA-N
XLogP5.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.06
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 98364157
2-[(2-chloroacetyl)-(2-phenylethyl)amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86810008
2-[(2-chloroacetyl)-propylamino]-N-cyclohexyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86809909
2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809989
(2R)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 98364266
2-[butyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86810096
2-[benzyl-(2-chloroacetyl)amino]-2-(4-fluorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809954
2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cycloheptyl-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 86810222
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 98364138
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide
CID 3486904
2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809995
(2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 98364235

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide (CID 86809966) is 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide is CCCOc1ccc(C(C(=O)NC2CCC(C)CC2)N(Cc2ccc(F)cc2)C(=O)CCl)cc1OC.
What is the InChIKey of 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide?
The InChIKey is MDWUMWTWPYXOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN2O4/c1-4-15-36-24-14-9-21(16-25(24)35-3)27(28(34)31-23-12-5-19(2)6-13-23)32(26(33)17-29)18-20-7-10-22(30)11-8-20/h7-11,14,16,19,23,27H,4-6,12-13,15,17-18H2,1-3H3,(H,31,34).
What are the key properties of 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide?
2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide has a molecular weight of 519.06 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[(4-fluorophenyl)methyl]amino]-2-(3-methoxy-4-propoxyphenyl)-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 86809966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).