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

C25H29ClN2O5 — CID 86809795

IUPAC2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)CCl)cc1
InChIInChI=1S/C25H29ClN2O5/c1-31-20-10-8-18(9-11-20)24(25(30)27-19-5-3-2-4-6-19)28(23(29)14-26)15-17-7-12-21-22(13-17)33-16-32-21/h7-13,19,24H,2-6,14-16H2,1H3,(H,27,30)
InChIKeyNQPCWKPQYQGQNF-UHFFFAOYSA-N
MW472.97 g/mol
LogP4.18
Rot. Bonds8

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

2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide (PubChem CID 86809795) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
PubChem CID86809795
Molecular FormulaC25H29ClN2O5
Molecular Weight472.97 g/mol
Exact Mass472.18
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)CCl)cc1
InChIInChI=1S/C25H29ClN2O5/c1-31-20-10-8-18(9-11-20)24(25(30)27-19-5-3-2-4-6-19)28(23(29)14-26)15-17-7-12-21-22(13-17)33-16-32-21/h7-13,19,24H,2-6,14-16H2,1H3,(H,27,30)
InChIKeyNQPCWKPQYQGQNF-UHFFFAOYSA-N
XLogP4.18
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide
CID 4109390
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide
CID 1469256
2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide
CID 86810113
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]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1167803
(2R)-N-cyclohexyl-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 1167840
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 3441708
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(4-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 86809765
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-2-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 98364138
(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 98099562
(2R)-2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 25310583

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide (CID 86809795) is 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)CCl)cc1.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
The InChIKey is NQPCWKPQYQGQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O5/c1-31-20-10-8-18(9-11-20)24(25(30)27-19-5-3-2-4-6-19)28(23(29)14-26)15-17-7-12-21-22(13-17)33-16-32-21/h7-13,19,24H,2-6,14-16H2,1H3,(H,27,30).
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide?
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide has a molecular weight of 472.97 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 86809795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).