2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C34H40Cl2N2O3 — CID 133212525

IUPAC2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C34H40Cl2N2O3/c1-34(2,3)25-17-19-27(20-18-25)41-23-32(39)38(22-28-29(35)15-10-16-30(28)36)31(21-24-11-6-4-7-12-24)33(40)37-26-13-8-5-9-14-26/h4,6-7,10-12,15-20,26,31H,5,8-9,13-14,21-23H2,1-3H3,(H,37,40)
InChIKeyNMFZZYNNMDUICK-UHFFFAOYSA-N
MW595.61 g/mol
LogP7.76
Rot. Bonds10

About 2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133212525) has the molecular formula C34H40Cl2N2O3 and a molecular weight of 595.61 g/mol. Its IUPAC name is 2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133212525
Molecular FormulaC34H40Cl2N2O3
Molecular Weight595.61 g/mol
Exact Mass594.24
IUPAC Name2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCC(C)(C)c1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C34H40Cl2N2O3/c1-34(2,3)25-17-19-27(20-18-25)41-23-32(39)38(22-28-29(35)15-10-16-30(28)36)31(21-24-11-6-4-7-12-24)33(40)37-26-13-8-5-9-14-26/h4,6-7,10-12,15-20,26,31H,5,8-9,13-14,21-23H2,1-3H3,(H,37,40)
InChIKeyNMFZZYNNMDUICK-UHFFFAOYSA-N
XLogP7.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.61
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100656844
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100661405
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212520
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100662028
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133212502
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536907
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100541369
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100647062
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100541402
(2S)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100589159
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100541262
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100610238

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133212525) is 2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is CC(C)(C)c1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is NMFZZYNNMDUICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl2N2O3/c1-34(2,3)25-17-19-27(20-18-25)41-23-32(39)38(22-28-29(35)15-10-16-30(28)36)31(21-24-11-6-4-7-12-24)33(40)37-26-13-8-5-9-14-26/h4,6-7,10-12,15-20,26,31H,5,8-9,13-14,21-23H2,1-3H3,(H,37,40).
What are the key properties of 2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 595.61 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133212525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).