(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

C25H31ClN2O4 — CID 100511425

IUPAC(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1cccc(CN(C(=O)COc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C25H31ClN2O4/c1-18(25(30)27-21-10-4-3-5-11-21)28(16-19-8-6-12-22(14-19)31-2)24(29)17-32-23-13-7-9-20(26)15-23/h6-9,12-15,18,21H,3-5,10-11,16-17H2,1-2H3,(H,27,30)/t18-/m0/s1
InChIKeyOAXWVEHVKAWADN-SFHVURJKSA-N
MW458.99 g/mol
LogP4.59
Rot. Bonds9

About (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100511425) has the molecular formula C25H31ClN2O4 and a molecular weight of 458.99 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID100511425
Molecular FormulaC25H31ClN2O4
Molecular Weight458.99 g/mol
Exact Mass458.20
IUPAC Name(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1cccc(CN(C(=O)COc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C25H31ClN2O4/c1-18(25(30)27-21-10-4-3-5-11-21)28(16-19-8-6-12-22(14-19)31-2)24(29)17-32-23-13-7-9-20(26)15-23/h6-9,12-15,18,21H,3-5,10-11,16-17H2,1-2H3,(H,27,30)/t18-/m0/s1
InChIKeyOAXWVEHVKAWADN-SFHVURJKSA-N
XLogP4.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100553664
2-[[2-(4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132613940
2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133196631
2-[[2-(3-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132612036
(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100507047
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100551943
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133198430
2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132612233
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100552425
2-[(3-chlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133263757
(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100509731
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-propanoylamino]propanamide
CID 100511579

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100511425) is (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is COc1cccc(CN(C(=O)COc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is OAXWVEHVKAWADN-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31ClN2O4/c1-18(25(30)27-21-10-4-3-5-11-21)28(16-19-8-6-12-22(14-19)31-2)24(29)17-32-23-13-7-9-20(26)15-23/h6-9,12-15,18,21H,3-5,10-11,16-17H2,1-2H3,(H,27,30)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 458.99 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100511425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).