methyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate

C20H22ClN3O3 — CID 109240868

IUPACmethyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cncc(N3CCCC(C)C3)c2)c1
InChIInChI=1S/C20H22ClN3O3/c1-13-4-3-7-24(12-13)16-8-15(10-22-11-16)19(25)23-18-9-14(20(26)27-2)5-6-17(18)21/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,23,25)
InChIKeyMGJSRAPWCZLICE-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.01
Rot. Bonds4

About methyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate

methyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109240868) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is methyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate
PubChem CID109240868
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Namemethyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cncc(N3CCCC(C)C3)c2)c1
InChIInChI=1S/C20H22ClN3O3/c1-13-4-3-7-24(12-13)16-8-15(10-22-11-16)19(25)23-18-9-14(20(26)27-2)5-6-17(18)21/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,23,25)
InChIKeyMGJSRAPWCZLICE-UHFFFAOYSA-N
XLogP4.01
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109240867
methyl 4-chloro-3-[[6-(3-methylpiperidin-1-yl)pyridazine-3-carbonyl]amino]benzoate
CID 109125990
methyl 4-chloro-3-[[2-(3-methylpiperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109140447
5-[(3S)-3-methylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 126422492
N-(2,5-dichlorophenyl)-5-pyrrolidin-1-ylpyridine-3-carboxamide
CID 109225862
methyl 4-chloro-3-[[2-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112876594
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
5-(3-methylpiperidin-1-yl)-N-propylpyridine-3-carboxamide
CID 109222844
5-(3-methylpiperidin-1-yl)-N-prop-2-enylpyridine-3-carboxamide
CID 109224030
methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109342274
methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109249854
methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate
CID 109126408

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate (CID 109240868) is methyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2cncc(N3CCCC(C)C3)c2)c1.
What is the InChIKey of methyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is MGJSRAPWCZLICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-13-4-3-7-24(12-13)16-8-15(10-22-11-16)19(25)23-18-9-14(20(26)27-2)5-6-17(18)21/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,23,25).
What are the key properties of methyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 387.87 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[5-(3-methylpiperidin-1-yl)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109240868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).