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

C26H33ClN2O3 — CID 100511028

IUPAC(2S)-2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1cccc(CN(C(=O)CCc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C26H33ClN2O3/c1-19(26(31)28-22-11-4-3-5-12-22)29(18-20-9-8-13-23(17-20)32-2)25(30)16-15-21-10-6-7-14-24(21)27/h6-10,13-14,17,19,22H,3-5,11-12,15-16,18H2,1-2H3,(H,28,31)/t19-/m0/s1
InChIKeyAFFLHBHXBGNCFT-IBGZPJMESA-N
MW457.01 g/mol
LogP5.15
Rot. Bonds9

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

(2S)-2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100511028) has the molecular formula C26H33ClN2O3 and a molecular weight of 457.01 g/mol. Its IUPAC name is (2S)-2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID100511028
Molecular FormulaC26H33ClN2O3
Molecular Weight457.01 g/mol
Exact Mass456.22
IUPAC Name(2S)-2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1cccc(CN(C(=O)CCc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C26H33ClN2O3/c1-19(26(31)28-22-11-4-3-5-12-22)29(18-20-9-8-13-23(17-20)32-2)25(30)16-15-21-10-6-7-14-24(21)27/h6-10,13-14,17,19,22H,3-5,11-12,15-16,18H2,1-2H3,(H,28,31)/t19-/m0/s1
InChIKeyAFFLHBHXBGNCFT-IBGZPJMESA-N
XLogP5.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.01
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132612056
2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-cyclohexylpropanamide
CID 133174632
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 132761774
2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132665296
2-[[2-(3-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132612036
2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132612233
N-tert-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132711801
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 100509916
(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
2-[3-(2-chlorophenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132617008
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-3,3-diphenylpropanamide
CID 100510531

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100511028) is (2S)-2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is COc1cccc(CN(C(=O)CCc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2S)-2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is AFFLHBHXBGNCFT-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33ClN2O3/c1-19(26(31)28-22-11-4-3-5-12-22)29(18-20-9-8-13-23(17-20)32-2)25(30)16-15-21-10-6-7-14-24(21)27/h6-10,13-14,17,19,22H,3-5,11-12,15-16,18H2,1-2H3,(H,28,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 457.01 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100511028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).