methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate

C15H19ClN2O3 — CID 110861816

IUPACmethyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2CCCN(C)C2)c1
InChIInChI=1S/C15H19ClN2O3/c1-18-7-3-4-11(9-18)14(19)17-13-8-10(15(20)21-2)5-6-12(13)16/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,17,19)
InChIKeyGZFBSXZGGSNROT-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.41
Rot. Bonds3

About methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate

methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate (PubChem CID 110861816) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate
PubChem CID110861816
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Namemethyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2CCCN(C)C2)c1
InChIInChI=1S/C15H19ClN2O3/c1-18-7-3-4-11(9-18)14(19)17-13-8-10(15(20)21-2)5-6-12(13)16/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,17,19)
InChIKeyGZFBSXZGGSNROT-UHFFFAOYSA-N
XLogP2.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate
CID 110861821
methyl 2-chloro-5-[[(3R)-1-methylpiperidine-3-carbonyl]amino]benzoate
CID 95923491
methyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate
CID 62656913
methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 18155717
methyl 4-chloro-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]benzoate
CID 55338664
methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate
CID 28807387
methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008037
(3S)-N-(3,4-dichlorophenyl)-1-methylpiperidine-3-carboxamide
CID 96596420
tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110424428
ethyl 3-methyl-4-[[(3R)-1-methylpiperidine-3-carbonyl]amino]benzoate
CID 95397578
methyl 4-chloro-3-[[2-(3-methylpiperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109140447
methyl 4-chloro-3-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008032

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate (CID 110861816) is methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C2CCCN(C)C2)c1.
What is the InChIKey of methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate?
The InChIKey is GZFBSXZGGSNROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-18-7-3-4-11(9-18)14(19)17-13-8-10(15(20)21-2)5-6-12(13)16/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,17,19).
What are the key properties of methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate?
methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate has a molecular weight of 310.78 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 110861816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).