2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide

C29H39ClN2O3 — CID 86810164

IUPAC2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide
SMILESCCCCCCOc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)CCl)cc1
InChIInChI=1S/C29H39ClN2O3/c1-2-3-4-11-20-35-26-18-16-24(17-19-26)28(29(34)31-25-14-9-6-10-15-25)32(27(33)21-30)22-23-12-7-5-8-13-23/h5,7-8,12-13,16-19,25,28H,2-4,6,9-11,14-15,20-22H2,1H3,(H,31,34)
InChIKeyIOLYURIVQXJAQC-UHFFFAOYSA-N
MW499.10 g/mol
LogP6.40
Rot. Bonds13

About 2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide

2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide (PubChem CID 86810164) has the molecular formula C29H39ClN2O3 and a molecular weight of 499.10 g/mol. Its IUPAC name is 2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide
PubChem CID86810164
Molecular FormulaC29H39ClN2O3
Molecular Weight499.10 g/mol
Exact Mass498.26
IUPAC Name2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide
SMILESCCCCCCOc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)CCl)cc1
InChIInChI=1S/C29H39ClN2O3/c1-2-3-4-11-20-35-26-18-16-24(17-19-26)28(29(34)31-25-14-9-6-10-15-25)32(27(33)21-30)22-23-12-7-5-8-13-23/h5,7-8,12-13,16-19,25,28H,2-4,6,9-11,14-15,20-22H2,1H3,(H,31,34)
InChIKeyIOLYURIVQXJAQC-UHFFFAOYSA-N
XLogP6.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.10
LogP ≤ 56.40
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-(4-butoxyphenyl)-2-[(2-chloroacetyl)-[(2-chlorophenyl)methyl]amino]-N-cyclohexylacetamide
CID 86810151
2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide
CID 86810113
(2S)-2-[(2-chloroacetyl)-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide
CID 98364376
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688312
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809790
2-[benzyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-(4-ethoxyphenyl)acetamide
CID 3202675
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-cyclohexylacetamide
CID 3441708
N-benzyl-4-(4-chlorophenoxy)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 132613775
2-[(2-chloroacetyl)-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 86809828
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(2-fluorophenyl)acetamide
CID 4642384
2-[benzyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-cyclohexylbutanamide
CID 132614951

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide?
The IUPAC name of 2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide (CID 86810164) is 2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide.
What is the SMILES notation for 2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide?
The canonical SMILES for 2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide is CCCCCCOc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)CCl)cc1.
What is the InChIKey of 2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide?
The InChIKey is IOLYURIVQXJAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN2O3/c1-2-3-4-11-20-35-26-18-16-24(17-19-26)28(29(34)31-25-14-9-6-10-15-25)32(27(33)21-30)22-23-12-7-5-8-13-23/h5,7-8,12-13,16-19,25,28H,2-4,6,9-11,14-15,20-22H2,1H3,(H,31,34).
What are the key properties of 2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide?
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide has a molecular weight of 499.10 g/mol, XLogP of 6.40, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-hexoxyphenyl)acetamide is sourced from PubChem (CID 86810164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).