methyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate

C24H29ClN2O4 — CID 26323020

IUPACmethyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC[C@H](CCC(=O)Nc3ccc(OC)c(Cl)c3)C2)cc1
InChIInChI=1S/C24H29ClN2O4/c1-30-22-11-10-20(14-21(22)25)26-23(28)12-7-17-4-3-13-27(15-17)16-18-5-8-19(9-6-18)24(29)31-2/h5-6,8-11,14,17H,3-4,7,12-13,15-16H2,1-2H3,(H,26,28)/t17-/m1/s1
InChIKeyDLQHSZZPEQHEIB-QGZVFWFLSA-N
MW444.96 g/mol
LogP4.77
Rot. Bonds8

About methyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate

methyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate (PubChem CID 26323020) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is methyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate
PubChem CID26323020
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Namemethyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC[C@H](CCC(=O)Nc3ccc(OC)c(Cl)c3)C2)cc1
InChIInChI=1S/C24H29ClN2O4/c1-30-22-11-10-20(14-21(22)25)26-23(28)12-7-17-4-3-13-27(15-17)16-18-5-8-19(9-6-18)24(29)31-2/h5-6,8-11,14,17H,3-4,7,12-13,15-16H2,1-2H3,(H,26,28)/t17-/m1/s1
InChIKeyDLQHSZZPEQHEIB-QGZVFWFLSA-N
XLogP4.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 45200156
N-(3-chloro-4-methoxyphenyl)-3-[1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]propanamide
CID 45190861
N-(3-chloro-4-methoxyphenyl)-3-[(3R)-1-[[2-(dimethylamino)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]propanamide
CID 42465188
2-[3-(2-aminoethyl)piperidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide;hydrochloride
CID 120728314
N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 26327141
N-(3-chloro-4-methoxyphenyl)-3-[(3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)piperidin-3-yl]propanamide
CID 26322215
3-[(3S)-1-(2-acetylbenzoyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 25283405
3-[(3R)-1-(2-acetylbenzoyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 25283407
N-(3,5-dimethoxyphenyl)-3-[(3S)-1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 25457122
N-(3-chloro-4-methoxyphenyl)-3-[(3R)-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl]propanamide
CID 25284111
N-(3-chloro-4-methoxyphenyl)-3-[1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-3-yl]propanamide
CID 45235853
N-(3-chloro-4-methoxyphenyl)-3-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]propanamide
CID 45192904

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate (CID 26323020) is methyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC[C@H](CCC(=O)Nc3ccc(OC)c(Cl)c3)C2)cc1.
What is the InChIKey of methyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is DLQHSZZPEQHEIB-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-30-22-11-10-20(14-21(22)25)26-23(28)12-7-17-4-3-13-27(15-17)16-18-5-8-19(9-6-18)24(29)31-2/h5-6,8-11,14,17H,3-4,7,12-13,15-16H2,1-2H3,(H,26,28)/t17-/m1/s1.
What are the key properties of methyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate?
methyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 444.96 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R)-3-[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 26323020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).