(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C31H34Cl2N2O3 — CID 100593571

IUPAC(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)ccc1Cl
InChIInChI=1S/C31H34Cl2N2O3/c1-22-18-26(16-17-27(22)32)38-21-30(36)35(20-24-12-8-9-15-28(24)33)29(19-23-10-4-2-5-11-23)31(37)34-25-13-6-3-7-14-25/h2,4-5,8-12,15-18,25,29H,3,6-7,13-14,19-21H2,1H3,(H,34,37)/t29-/m1/s1
InChIKeyIRZCPLGUEIWBGX-GDLZYMKVSA-N
MW553.53 g/mol
LogP6.77
Rot. Bonds10

About (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100593571) has the molecular formula C31H34Cl2N2O3 and a molecular weight of 553.53 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100593571
Molecular FormulaC31H34Cl2N2O3
Molecular Weight553.53 g/mol
Exact Mass552.19
IUPAC Name(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)ccc1Cl
InChIInChI=1S/C31H34Cl2N2O3/c1-22-18-26(16-17-27(22)32)38-21-30(36)35(20-24-12-8-9-15-28(24)33)29(19-23-10-4-2-5-11-23)31(37)34-25-13-6-3-7-14-25/h2,4-5,8-12,15-18,25,29H,3,6-7,13-14,19-21H2,1H3,(H,34,37)/t29-/m1/s1
InChIKeyIRZCPLGUEIWBGX-GDLZYMKVSA-N
XLogP6.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100593521
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100531880
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100531890
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100654602
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507437
2-[(2-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247502
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133212502
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100594248
(2S)-2-[(2-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100590322
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176152
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100647031
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253709

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100593571) is (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)ccc1Cl.
What is the InChIKey of (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is IRZCPLGUEIWBGX-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H34Cl2N2O3/c1-22-18-26(16-17-27(22)32)38-21-30(36)35(20-24-12-8-9-15-28(24)33)29(19-23-10-4-2-5-11-23)31(37)34-25-13-6-3-7-14-25/h2,4-5,8-12,15-18,25,29H,3,6-7,13-14,19-21H2,1H3,(H,34,37)/t29-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 553.53 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100593571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).