methyl 2-[[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino]benzoate

C21H21ClN2O4 — CID 45169004

IUPACmethyl 2-[[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C21H21ClN2O4/c1-28-20(26)17-9-2-3-10-18(17)23-21(27)24-11-5-7-15(13-24)19(25)14-6-4-8-16(22)12-14/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3,(H,23,27)
InChIKeySKTIGPMRQCUMAT-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.25
Rot. Bonds4

About methyl 2-[[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino]benzoate

methyl 2-[[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino]benzoate (PubChem CID 45169004) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is methyl 2-[[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino]benzoate
PubChem CID45169004
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Namemethyl 2-[[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1
InChIInChI=1S/C21H21ClN2O4/c1-28-20(26)17-9-2-3-10-18(17)23-21(27)24-11-5-7-15(13-24)19(25)14-6-4-8-16(22)12-14/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3,(H,23,27)
InChIKeySKTIGPMRQCUMAT-UHFFFAOYSA-N
XLogP4.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(3-chlorobenzoyl)-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
CID 42395615
(3R)-3-(3-chlorobenzoyl)-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 25385725
1-[2-[3-(3-chlorobenzoyl)piperidine-1-carbonyl]phenyl]ethanone
CID 45202769
3-benzoyl-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 110394499
methyl 2-[[1-(3-chlorobenzoyl)piperidine-4-carbonyl]amino]benzoate
CID 1330917
methyl 2-[[3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]benzoate
CID 23994751
(3R)-N-benzyl-3-(3-chlorobenzoyl)piperidine-1-carboxamide
CID 42462168
CID 70315573
CID 70315573
methyl 2-[[(3S)-3-morpholin-4-ylpiperidine-1-carbonyl]amino]benzoate
CID 31015711
methyl (3S)-1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 79039547
(3-chlorophenyl)-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 23723447
(3-chlorophenyl)-[(3R)-1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]methanone
CID 42288727

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino]benzoate (CID 45169004) is methyl 2-[[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1.
What is the InChIKey of methyl 2-[[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino]benzoate?
The InChIKey is SKTIGPMRQCUMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-28-20(26)17-9-2-3-10-18(17)23-21(27)24-11-5-7-15(13-24)19(25)14-6-4-8-16(22)12-14/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3,(H,23,27).
What are the key properties of methyl 2-[[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino]benzoate?
methyl 2-[[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino]benzoate has a molecular weight of 400.86 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-chlorobenzoyl)piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 45169004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).