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

C33H39ClN2O3 — CID 100589148

IUPAC(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C33H39ClN2O3/c1-23-14-16-27(17-15-23)21-36(31(37)22-39-29-18-24(2)32(34)25(3)19-29)30(20-26-10-6-4-7-11-26)33(38)35-28-12-8-5-9-13-28/h4,6-7,10-11,14-19,28,30H,5,8-9,12-13,20-22H2,1-3H3,(H,35,38)/t30-/m1/s1
InChIKeySHTCMIPQXZAKHK-SSEXGKCCSA-N
MW547.14 g/mol
LogP6.73
Rot. Bonds10

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

(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100589148) has the molecular formula C33H39ClN2O3 and a molecular weight of 547.14 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100589148
Molecular FormulaC33H39ClN2O3
Molecular Weight547.14 g/mol
Exact Mass546.26
IUPAC Name(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C33H39ClN2O3/c1-23-14-16-27(17-15-23)21-36(31(37)22-39-29-18-24(2)32(34)25(3)19-29)30(20-26-10-6-4-7-11-26)33(38)35-28-12-8-5-9-13-28/h4,6-7,10-11,14-19,28,30H,5,8-9,12-13,20-22H2,1-3H3,(H,35,38)/t30-/m1/s1
InChIKeySHTCMIPQXZAKHK-SSEXGKCCSA-N
XLogP6.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.14
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247420
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100536890
2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176570
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176152
(2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574328
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100593521
2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248400
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132617427
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176805
N-cyclohexyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176885
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249421
N-cyclohexyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176572

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100589148) is (2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is SHTCMIPQXZAKHK-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H39ClN2O3/c1-23-14-16-27(17-15-23)21-36(31(37)22-39-29-18-24(2)32(34)25(3)19-29)30(20-26-10-6-4-7-11-26)33(38)35-28-12-8-5-9-13-28/h4,6-7,10-11,14-19,28,30H,5,8-9,12-13,20-22H2,1-3H3,(H,35,38)/t30-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 547.14 g/mol, XLogP of 6.73, 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-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100589148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).