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

C25H28Cl2N2O4 — CID 86809765

IUPAC2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
SMILESCC1CCCCC1NC(=O)C(c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CCl
InChIInChI=1S/C25H28Cl2N2O4/c1-16-4-2-3-5-20(16)28-25(31)24(18-7-9-19(27)10-8-18)29(23(30)13-26)14-17-6-11-21-22(12-17)33-15-32-21/h6-12,16,20,24H,2-5,13-15H2,1H3,(H,28,31)
InChIKeyMCFMXVKIDOYGIC-UHFFFAOYSA-N
MW491.42 g/mol
LogP5.07
Rot. Bonds7

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

2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide (PubChem CID 86809765) has the molecular formula C25H28Cl2N2O4 and a molecular weight of 491.42 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
PubChem CID86809765
Molecular FormulaC25H28Cl2N2O4
Molecular Weight491.42 g/mol
Exact Mass490.14
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
SMILESCC1CCCCC1NC(=O)C(c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CCl
InChIInChI=1S/C25H28Cl2N2O4/c1-16-4-2-3-5-20(16)28-25(31)24(18-7-9-19(27)10-8-18)29(23(30)13-26)14-17-6-11-21-22(12-17)33-15-32-21/h6-12,16,20,24H,2-5,13-15H2,1H3,(H,28,31)
InChIKeyMCFMXVKIDOYGIC-UHFFFAOYSA-N
XLogP5.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 55.07
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)-[2-(4-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 86809761
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]-N-(4-methylcyclohexyl)-2-(4-methylphenyl)acetamide
CID 86809967
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 25310583
(2S)-2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-2-(2-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 100910111
(2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 100910081
(2S)-2-[(2-chloroacetyl)-[2-(2-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 100910080
2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 86809828
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrazine-2-carboxamide
CID 3184818
2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide
CID 3180153
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 98364138

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide (CID 86809765) is 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide is CC1CCCCC1NC(=O)C(c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CCl.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide?
The InChIKey is MCFMXVKIDOYGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O4/c1-16-4-2-3-5-20(16)28-25(31)24(18-7-9-19(27)10-8-18)29(23(30)13-26)14-17-6-11-21-22(12-17)33-15-32-21/h6-12,16,20,24H,2-5,13-15H2,1H3,(H,28,31).
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide?
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide has a molecular weight of 491.42 g/mol, XLogP of 5.07, 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]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide is sourced from PubChem (CID 86809765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).