2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide

C25H31ClN2O4 — CID 86809790

IUPAC2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CN(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H31ClN2O4/c1-31-21-12-8-18(9-13-21)17-28(23(29)16-26)24(19-10-14-22(32-2)15-11-19)25(30)27-20-6-4-3-5-7-20/h8-15,20,24H,3-7,16-17H2,1-2H3,(H,27,30)
InChIKeyRXFNJMPSVQBLES-UHFFFAOYSA-N
MW458.99 g/mol
LogP4.46
Rot. Bonds9

About 2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide

2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide (PubChem CID 86809790) has the molecular formula C25H31ClN2O4 and a molecular weight of 458.99 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
PubChem CID86809790
Molecular FormulaC25H31ClN2O4
Molecular Weight458.99 g/mol
Exact Mass458.20
IUPAC Name2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CN(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H31ClN2O4/c1-31-21-12-8-18(9-13-21)17-28(23(29)16-26)24(19-10-14-22(32-2)15-11-19)25(30)27-20-6-4-3-5-7-20/h8-15,20,24H,3-7,16-17H2,1-2H3,(H,27,30)
InChIKeyRXFNJMPSVQBLES-UHFFFAOYSA-N
XLogP4.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 54.46
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

2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide
CID 86810113
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809795
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809840
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 4050473
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 3441708
(2R)-N-cyclohexyl-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 1167840
2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 86809828
2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809784
2-[(2-chloroacetyl)-cyclopropylamino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 3540354
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide
CID 86810164
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688312
N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 25315394

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide (CID 86809790) is 2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide is COc1ccc(CN(C(=O)CCl)C(C(=O)NC2CCCCC2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
The InChIKey is RXFNJMPSVQBLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O4/c1-31-21-12-8-18(9-13-21)17-28(23(29)16-26)24(19-10-14-22(32-2)15-11-19)25(30)27-20-6-4-3-5-7-20/h8-15,20,24H,3-7,16-17H2,1-2H3,(H,27,30).
What are the key properties of 2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide has a molecular weight of 458.99 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 86809790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).