methyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate

C15H21ClN2O2 — CID 62656913

IUPACmethyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCC2CCCN(C)C2)c1
InChIInChI=1S/C15H21ClN2O2/c1-18-7-3-4-11(10-18)9-17-14-8-12(15(19)20-2)5-6-13(14)16/h5-6,8,11,17H,3-4,7,9-10H2,1-2H3
InChIKeyFRKKFQVSUYYJPI-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.88
Rot. Bonds4

About methyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate

methyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate (PubChem CID 62656913) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is methyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate
PubChem CID62656913
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Namemethyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCC2CCCN(C)C2)c1
InChIInChI=1S/C15H21ClN2O2/c1-18-7-3-4-11(10-18)9-17-14-8-12(15(19)20-2)5-6-13(14)16/h5-6,8,11,17H,3-4,7,9-10H2,1-2H3
InChIKeyFRKKFQVSUYYJPI-UHFFFAOYSA-N
XLogP2.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-(cyclopentylmethylamino)benzoate
CID 63442225
methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate
CID 110861816
4-methoxy-3-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62659783
methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655832
methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate
CID 120835692
3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 82801301
4-chloro-3-(cyclohexylmethylamino)benzamide
CID 43679468
3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62656715
2-chloro-N-methyl-5-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62659261
methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate
CID 119961224
methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 110027496
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate (CID 62656913) is methyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate is COC(=O)c1ccc(Cl)c(NCC2CCCN(C)C2)c1.
What is the InChIKey of methyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate?
The InChIKey is FRKKFQVSUYYJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-18-7-3-4-11(10-18)9-17-14-8-12(15(19)20-2)5-6-13(14)16/h5-6,8,11,17H,3-4,7,9-10H2,1-2H3.
What are the key properties of methyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate?
methyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate has a molecular weight of 296.80 g/mol, XLogP of 2.88, 4 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-methylpiperidin-3-yl)methylamino]benzoate is sourced from PubChem (CID 62656913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).