2-(4-butoxyphenyl)-2-[(2-chloroacetyl)-[(2-chlorophenyl)methyl]amino]-N-cyclohexylacetamide

C27H34Cl2N2O3 — CID 86810151

IUPAC2-(4-butoxyphenyl)-2-[(2-chloroacetyl)-[(2-chlorophenyl)methyl]amino]-N-cyclohexylacetamide
SMILESCCCCOc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccccc2Cl)C(=O)CCl)cc1
InChIInChI=1S/C27H34Cl2N2O3/c1-2-3-17-34-23-15-13-20(14-16-23)26(27(33)30-22-10-5-4-6-11-22)31(25(32)18-28)19-21-9-7-8-12-24(21)29/h7-9,12-16,22,26H,2-6,10-11,17-19H2,1H3,(H,30,33)
InChIKeyIMWDYVLXZBSQHD-UHFFFAOYSA-N
MW505.49 g/mol
LogP6.28
Rot. Bonds11

About 2-(4-butoxyphenyl)-2-[(2-chloroacetyl)-[(2-chlorophenyl)methyl]amino]-N-cyclohexylacetamide

2-(4-butoxyphenyl)-2-[(2-chloroacetyl)-[(2-chlorophenyl)methyl]amino]-N-cyclohexylacetamide (PubChem CID 86810151) has the molecular formula C27H34Cl2N2O3 and a molecular weight of 505.49 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-2-[(2-chloroacetyl)-[(2-chlorophenyl)methyl]amino]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-2-[(2-chloroacetyl)-[(2-chlorophenyl)methyl]amino]-N-cyclohexylacetamide
PubChem CID86810151
Molecular FormulaC27H34Cl2N2O3
Molecular Weight505.49 g/mol
Exact Mass504.19
IUPAC Name2-(4-butoxyphenyl)-2-[(2-chloroacetyl)-[(2-chlorophenyl)methyl]amino]-N-cyclohexylacetamide
SMILESCCCCOc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccccc2Cl)C(=O)CCl)cc1
InChIInChI=1S/C27H34Cl2N2O3/c1-2-3-17-34-23-15-13-20(14-16-23)26(27(33)30-22-10-5-4-6-11-22)31(25(32)18-28)19-21-9-7-8-12-24(21)29/h7-9,12-16,22,26H,2-6,10-11,17-19H2,1H3,(H,30,33)
InChIKeyIMWDYVLXZBSQHD-UHFFFAOYSA-N
XLogP6.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide
CID 86810164
2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide
CID 86810113
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809790
(2S)-2-[(2-chloroacetyl)-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide
CID 98364376
2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide
CID 132615589
N-[(2-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 132615822
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688312
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 3441708
N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-phenoxybutanamide
CID 100593113
2-[(2-chlorophenyl)methyl-propanoylamino]-N-cyclohexylbutanamide
CID 132761965
2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 86809828
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100554104

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-2-[(2-chloroacetyl)-[(2-chlorophenyl)methyl]amino]-N-cyclohexylacetamide?
The IUPAC name of 2-(4-butoxyphenyl)-2-[(2-chloroacetyl)-[(2-chlorophenyl)methyl]amino]-N-cyclohexylacetamide (CID 86810151) is 2-(4-butoxyphenyl)-2-[(2-chloroacetyl)-[(2-chlorophenyl)methyl]amino]-N-cyclohexylacetamide.
What is the SMILES notation for 2-(4-butoxyphenyl)-2-[(2-chloroacetyl)-[(2-chlorophenyl)methyl]amino]-N-cyclohexylacetamide?
The canonical SMILES for 2-(4-butoxyphenyl)-2-[(2-chloroacetyl)-[(2-chlorophenyl)methyl]amino]-N-cyclohexylacetamide is CCCCOc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccccc2Cl)C(=O)CCl)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-2-[(2-chloroacetyl)-[(2-chlorophenyl)methyl]amino]-N-cyclohexylacetamide?
The InChIKey is IMWDYVLXZBSQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N2O3/c1-2-3-17-34-23-15-13-20(14-16-23)26(27(33)30-22-10-5-4-6-11-22)31(25(32)18-28)19-21-9-7-8-12-24(21)29/h7-9,12-16,22,26H,2-6,10-11,17-19H2,1H3,(H,30,33).
What are the key properties of 2-(4-butoxyphenyl)-2-[(2-chloroacetyl)-[(2-chlorophenyl)methyl]amino]-N-cyclohexylacetamide?
2-(4-butoxyphenyl)-2-[(2-chloroacetyl)-[(2-chlorophenyl)methyl]amino]-N-cyclohexylacetamide has a molecular weight of 505.49 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-2-[(2-chloroacetyl)-[(2-chlorophenyl)methyl]amino]-N-cyclohexylacetamide is sourced from PubChem (CID 86810151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).