(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

C25H30Cl2N2O4 — CID 100507047

IUPAC(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C25H30Cl2N2O4/c1-17(25(31)28-20-8-4-3-5-9-20)29(15-18-7-6-10-21(13-18)32-2)24(30)16-33-23-12-11-19(26)14-22(23)27/h6-7,10-14,17,20H,3-5,8-9,15-16H2,1-2H3,(H,28,31)/t17-/m0/s1
InChIKeyNRIGSGHPXBUUFQ-KRWDZBQOSA-N
MW493.43 g/mol
LogP5.25
Rot. Bonds9

About (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 100507047) has the molecular formula C25H30Cl2N2O4 and a molecular weight of 493.43 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID100507047
Molecular FormulaC25H30Cl2N2O4
Molecular Weight493.43 g/mol
Exact Mass492.16
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C25H30Cl2N2O4/c1-17(25(31)28-20-8-4-3-5-9-20)29(15-18-7-6-10-21(13-18)32-2)24(30)16-33-23-12-11-19(26)14-22(23)27/h6-7,10-14,17,20H,3-5,8-9,15-16H2,1-2H3,(H,28,31)/t17-/m0/s1
InChIKeyNRIGSGHPXBUUFQ-KRWDZBQOSA-N
XLogP5.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.43
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100548540
2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132612233
2-[[2-(4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132613940
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100511425
N-cyclopentyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261274
(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100516516
(2R)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 100501532
2-[[2-(3-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132612036
2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133196631
(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100509731
N-cyclopentyl-2-[(3-methoxyphenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]propanamide
CID 132610225
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132623828

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 100507047) is (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is COc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is NRIGSGHPXBUUFQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30Cl2N2O4/c1-17(25(31)28-20-8-4-3-5-9-20)29(15-18-7-6-10-21(13-18)32-2)24(30)16-33-23-12-11-19(26)14-22(23)27/h6-7,10-14,17,20H,3-5,8-9,15-16H2,1-2H3,(H,28,31)/t17-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 493.43 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100507047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).