2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide

C25H31ClN2O3 — CID 4050473

IUPAC2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(C(C(=O)NC2CCCCC2)N(Cc2ccc(C)cc2)C(=O)CCl)c1
InChIInChI=1S/C25H31ClN2O3/c1-18-11-13-19(14-12-18)17-28(23(29)16-26)24(20-7-6-10-22(15-20)31-2)25(30)27-21-8-4-3-5-9-21/h6-7,10-15,21,24H,3-5,8-9,16-17H2,1-2H3,(H,27,30)
InChIKeyWULWGXQPMITLCL-UHFFFAOYSA-N
MW442.99 g/mol
LogP4.76
Rot. Bonds8

About 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide

2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide (PubChem CID 4050473) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
PubChem CID4050473
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC Name2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(C(C(=O)NC2CCCCC2)N(Cc2ccc(C)cc2)C(=O)CCl)c1
InChIInChI=1S/C25H31ClN2O3/c1-18-11-13-19(14-12-18)17-28(23(29)16-26)24(20-7-6-10-22(15-20)31-2)25(30)27-21-8-4-3-5-9-21/h6-7,10-15,21,24H,3-5,8-9,16-17H2,1-2H3,(H,27,30)
InChIKeyWULWGXQPMITLCL-UHFFFAOYSA-N
XLogP4.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809790
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 3441708
N-[2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]furan-2-carboxamide
CID 3196704
2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 86810155
2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide
CID 86810113
2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 86809828
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809836
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-(2-methylphenyl)acetamide
CID 4086572
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809795
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide
CID 3486904
N-[2-[benzyl-[2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 3211516

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide (CID 4050473) is 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide is COc1cccc(C(C(=O)NC2CCCCC2)N(Cc2ccc(C)cc2)C(=O)CCl)c1.
What is the InChIKey of 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide?
The InChIKey is WULWGXQPMITLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O3/c1-18-11-13-19(14-12-18)17-28(23(29)16-26)24(20-7-6-10-22(15-20)31-2)25(30)27-21-8-4-3-5-9-21/h6-7,10-15,21,24H,3-5,8-9,16-17H2,1-2H3,(H,27,30).
What are the key properties of 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide?
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide has a molecular weight of 442.99 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 4050473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).