2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C34H41ClN2O3 — CID 133177538

IUPAC2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccccc1OCC(=O)N(Cc1cccc(Cl)c1)C(Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C34H41ClN2O3/c1-34(2,3)29-19-10-11-20-31(29)40-24-32(38)37(23-26-15-12-16-27(35)21-26)30(22-25-13-6-4-7-14-25)33(39)36-28-17-8-5-9-18-28/h4,6-7,10-16,19-21,28,30H,5,8-9,17-18,22-24H2,1-3H3,(H,36,39)
InChIKeyRITGQHGECZKOKM-UHFFFAOYSA-N
MW561.17 g/mol
LogP7.11
Rot. Bonds10

About 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133177538) has the molecular formula C34H41ClN2O3 and a molecular weight of 561.17 g/mol. Its IUPAC name is 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133177538
Molecular FormulaC34H41ClN2O3
Molecular Weight561.17 g/mol
Exact Mass560.28
IUPAC Name2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccccc1OCC(=O)N(Cc1cccc(Cl)c1)C(Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C34H41ClN2O3/c1-34(2,3)29-19-10-11-20-31(29)40-24-32(38)37(23-26-15-12-16-27(35)21-26)30(22-25-13-6-4-7-14-25)33(39)36-28-17-8-5-9-18-28/h4,6-7,10-16,19-21,28,30H,5,8-9,17-18,22-24H2,1-3H3,(H,36,39)
InChIKeyRITGQHGECZKOKM-UHFFFAOYSA-N
XLogP7.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.17
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248157
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100553728
(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100575908
(2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632283
2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249490
(2R)-2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100622413
(2S)-2-[(3-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100600234
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171862
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598694
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598901
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598623
(2S)-2-[benzyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100528386

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133177538) is 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is CC(C)(C)c1ccccc1OCC(=O)N(Cc1cccc(Cl)c1)C(Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is RITGQHGECZKOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN2O3/c1-34(2,3)29-19-10-11-20-31(29)40-24-32(38)37(23-26-15-12-16-27(35)21-26)30(22-25-13-6-4-7-14-25)33(39)36-28-17-8-5-9-18-28/h4,6-7,10-16,19-21,28,30H,5,8-9,17-18,22-24H2,1-3H3,(H,36,39).
What are the key properties of 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 561.17 g/mol, XLogP of 7.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133177538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).