(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide

C25H30BrClN2O3 — CID 100569711

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)ccc1Cl
InChIInChI=1S/C25H30BrClN2O3/c1-17-14-22(12-13-23(17)27)32-16-24(30)29(15-19-8-10-20(26)11-9-19)18(2)25(31)28-21-6-4-3-5-7-21/h8-14,18,21H,3-7,15-16H2,1-2H3,(H,28,31)/t18-/m0/s1
InChIKeyLQTXKCZUZCJDEQ-SFHVURJKSA-N
MW521.88 g/mol
LogP5.66
Rot. Bonds8

About (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100569711) has the molecular formula C25H30BrClN2O3 and a molecular weight of 521.88 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100569711
Molecular FormulaC25H30BrClN2O3
Molecular Weight521.88 g/mol
Exact Mass520.11
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)ccc1Cl
InChIInChI=1S/C25H30BrClN2O3/c1-17-14-22(12-13-23(17)27)32-16-24(30)29(15-19-8-10-20(26)11-9-19)18(2)25(31)28-21-6-4-3-5-7-21/h8-14,18,21H,3-7,15-16H2,1-2H3,(H,28,31)/t18-/m0/s1
InChIKeyLQTXKCZUZCJDEQ-SFHVURJKSA-N
XLogP5.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.88
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133175473
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132612425
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100552425
(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100569134
(2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100570531
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100547444
(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100569699
N-cyclopentyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132611548
2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133196453
2-[benzyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 132947942
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100551943
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132620900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide (CID 100569711) is (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide is Cc1cc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)ccc1Cl.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is LQTXKCZUZCJDEQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30BrClN2O3/c1-17-14-22(12-13-23(17)27)32-16-24(30)29(15-19-8-10-20(26)11-9-19)18(2)25(31)28-21-6-4-3-5-7-21/h8-14,18,21H,3-7,15-16H2,1-2H3,(H,28,31)/t18-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 521.88 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100569711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).