2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C28H37ClN2O3 — CID 132617427

IUPAC2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C28H37ClN2O3/c1-5-25(28(33)30-23-9-7-6-8-10-23)31(17-22-13-11-19(2)12-14-22)26(32)18-34-24-15-20(3)27(29)21(4)16-24/h11-16,23,25H,5-10,17-18H2,1-4H3,(H,30,33)
InChIKeyUZSVZXSQFLHOIA-UHFFFAOYSA-N
MW485.07 g/mol
LogP5.90
Rot. Bonds9

About 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 132617427) has the molecular formula C28H37ClN2O3 and a molecular weight of 485.07 g/mol. Its IUPAC name is 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID132617427
Molecular FormulaC28H37ClN2O3
Molecular Weight485.07 g/mol
Exact Mass484.25
IUPAC Name2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C28H37ClN2O3/c1-5-25(28(33)30-23-9-7-6-8-10-23)31(17-22-13-11-19(2)12-14-22)26(32)18-34-24-15-20(3)27(29)21(4)16-24/h11-16,23,25H,5-10,17-18H2,1-4H3,(H,30,33)
InChIKeyUZSVZXSQFLHOIA-UHFFFAOYSA-N
XLogP5.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100547444
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132621445
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100589148
2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132613698
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247420
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132673332
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561949
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132624597
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132619547
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100547174
(2R)-N-cyclohexyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100542461
N-cyclohexyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132614969

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 132617427) is 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is UZSVZXSQFLHOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O3/c1-5-25(28(33)30-23-9-7-6-8-10-23)31(17-22-13-11-19(2)12-14-22)26(32)18-34-24-15-20(3)27(29)21(4)16-24/h11-16,23,25H,5-10,17-18H2,1-4H3,(H,30,33).
What are the key properties of 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 485.07 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132617427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).