methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate

C24H29ClN2O3 — CID 10670234

IUPACmethyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2N2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C24H29ClN2O3/c1-16-12-17(2)15-27(14-16)22-9-8-20(25)13-21(22)23(28)26-11-10-18-4-6-19(7-5-18)24(29)30-3/h4-9,13,16-17H,10-12,14-15H2,1-3H3,(H,26,28)/t16-,17+
InChIKeyCUZYICATLIHVMN-CALCHBBNSA-N
MW428.96 g/mol
LogP4.58
Rot. Bonds6

About methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate

methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate (PubChem CID 10670234) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate
PubChem CID10670234
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Namemethyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2N2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C24H29ClN2O3/c1-16-12-17(2)15-27(14-16)22-9-8-20(25)13-21(22)23(28)26-11-10-18-4-6-19(7-5-18)24(29)30-3/h4-9,13,16-17H,10-12,14-15H2,1-3H3,(H,26,28)/t16-,17+
InChIKeyCUZYICATLIHVMN-CALCHBBNSA-N
XLogP4.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate with MolForge

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Related Compounds

4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 12919525
4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 70535625
ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate
CID 12784569
methyl 4-[2-[[2-(azonan-1-yl)-5-chlorobenzoyl]amino]ethyl]-2-methoxybenzoate
CID 10838212
4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 70535745
2-(azonan-1-yl)-5-chloro-N-[2-(4-methylphenyl)ethyl]benzamide;hydrochloride
CID 70532427
5-[(4-chlorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 3661404
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269
4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid
CID 13078637
5-chloro-2-fluoro-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 26586018
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-fluorobenzamide
CID 9081924
5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid
CID 7179760

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate (CID 10670234) is methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2N2C[C@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate?
The InChIKey is CUZYICATLIHVMN-CALCHBBNSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-16-12-17(2)15-27(14-16)22-9-8-20(25)13-21(22)23(28)26-11-10-18-4-6-19(7-5-18)24(29)30-3/h4-9,13,16-17H,10-12,14-15H2,1-3H3,(H,26,28)/t16-,17+.
What are the key properties of methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate?
methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate has a molecular weight of 428.96 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate is sourced from PubChem (CID 10670234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).