2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C26H33ClN2O3 — CID 132613698

IUPAC2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C26H33ClN2O3/c1-3-24(26(31)28-22-9-5-4-6-10-22)29(17-20-14-12-19(2)13-15-20)25(30)18-32-23-11-7-8-21(27)16-23/h7-8,11-16,22,24H,3-6,9-10,17-18H2,1-2H3,(H,28,31)
InChIKeyBGPPGIXNLGTVQQ-UHFFFAOYSA-N
MW457.01 g/mol
LogP5.28
Rot. Bonds9

About 2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 132613698) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID132613698
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Name2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C26H33ClN2O3/c1-3-24(26(31)28-22-9-5-4-6-10-22)29(17-20-14-12-19(2)13-15-20)25(30)18-32-23-11-7-8-21(27)16-23/h7-8,11-16,22,24H,3-6,9-10,17-18H2,1-2H3,(H,28,31)
InChIKeyBGPPGIXNLGTVQQ-UHFFFAOYSA-N
XLogP5.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.01
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132614186
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132617427
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100547444
2-[[2-(3-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132611837
2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-cyclohexylbutanamide
CID 132612093
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100575567
2-[[2-(3-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132620889
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132614500
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100547174
(2R)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100553664
N-cyclopentyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132611556
2-[[2-(4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132612049

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 132613698) is 2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1.
What is the InChIKey of 2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is BGPPGIXNLGTVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-3-24(26(31)28-22-9-5-4-6-10-22)29(17-20-14-12-19(2)13-15-20)25(30)18-32-23-11-7-8-21(27)16-23/h7-8,11-16,22,24H,3-6,9-10,17-18H2,1-2H3,(H,28,31).
What are the key properties of 2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 457.01 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132613698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).