(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

C25H31ClN2O3 — CID 100509731

IUPAC(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C25H31ClN2O3/c1-18(25(30)27-22-8-4-3-5-9-22)28(17-20-7-6-10-23(15-20)31-2)24(29)16-19-11-13-21(26)14-12-19/h6-7,10-15,18,22H,3-5,8-9,16-17H2,1-2H3,(H,27,30)/t18-/m0/s1
InChIKeyNPPFNCQAQXKFRO-SFHVURJKSA-N
MW442.99 g/mol
LogP4.76
Rot. Bonds8

About (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100509731) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID100509731
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC Name(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C25H31ClN2O3/c1-18(25(30)27-22-8-4-3-5-9-22)28(17-20-7-6-10-23(15-20)31-2)24(29)16-19-11-13-21(26)14-12-19/h6-7,10-15,18,22H,3-5,8-9,16-17H2,1-2H3,(H,27,30)/t18-/m0/s1
InChIKeyNPPFNCQAQXKFRO-SFHVURJKSA-N
XLogP4.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132612036
2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132613717
2-[[2-(4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132613940
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132617895
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100516488
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-propanoylamino]propanamide
CID 100511579
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100511425
N-cyclohexyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132947968
N-cyclopentyl-2-[[2-(2-fluorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132984667
(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100507047
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100511028
2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132661956

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100509731) is (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is COc1cccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is NPPFNCQAQXKFRO-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31ClN2O3/c1-18(25(30)27-22-8-4-3-5-9-22)28(17-20-7-6-10-23(15-20)31-2)24(29)16-19-11-13-21(26)14-12-19/h6-7,10-15,18,22H,3-5,8-9,16-17H2,1-2H3,(H,27,30)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 442.99 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100509731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).