2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide

C26H31ClN2O4 — CID 86809967

IUPAC2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(=O)NC2CCC(C)CC2)N(Cc2ccc3c(c2)OCO3)C(=O)CCl)cc1
InChIInChI=1S/C26H31ClN2O4/c1-17-3-8-20(9-4-17)25(26(31)28-21-10-5-18(2)6-11-21)29(24(30)14-27)15-19-7-12-22-23(13-19)33-16-32-22/h3-4,7-9,12-13,18,21,25H,5-6,10-11,14-16H2,1-2H3,(H,28,31)
InChIKeyXGNDUBYGSHKAEI-UHFFFAOYSA-N
MW471.00 g/mol
LogP4.73
Rot. Bonds7

About 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide

2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide (PubChem CID 86809967) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide
PubChem CID86809967
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(=O)NC2CCC(C)CC2)N(Cc2ccc3c(c2)OCO3)C(=O)CCl)cc1
InChIInChI=1S/C26H31ClN2O4/c1-17-3-8-20(9-4-17)25(26(31)28-21-10-5-18(2)6-11-21)29(24(30)14-27)15-19-7-12-22-23(13-19)33-16-32-22/h3-4,7-9,12-13,18,21,25H,5-6,10-11,14-16H2,1-2H3,(H,28,31)
InChIKeyXGNDUBYGSHKAEI-UHFFFAOYSA-N
XLogP4.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.73
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-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide
CID 3486904
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 98364138
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide
CID 4109390
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809795
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 86809765
2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 86809828
2-[benzyl-(2-chloroacetyl)amino]-2-(4-fluorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809954
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809977
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 25310583
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1167803
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 4050473
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]furan-2-carboxamide
CID 3196561

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide (CID 86809967) is 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide is Cc1ccc(C(C(=O)NC2CCC(C)CC2)N(Cc2ccc3c(c2)OCO3)C(=O)CCl)cc1.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide?
The InChIKey is XGNDUBYGSHKAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-17-3-8-20(9-4-17)25(26(31)28-21-10-5-18(2)6-11-21)29(24(30)14-27)15-19-7-12-22-23(13-19)33-16-32-22/h3-4,7-9,12-13,18,21,25H,5-6,10-11,14-16H2,1-2H3,(H,28,31).
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide?
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide has a molecular weight of 471.00 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 86809967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).