3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid

C16H24N2O2 — CID 107112453

IUPAC3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
SMILESCc1cccc(C(=O)O)c1NCCC1CCN(C)CC1
InChIInChI=1S/C16H24N2O2/c1-12-4-3-5-14(16(19)20)15(12)17-9-6-13-7-10-18(2)11-8-13/h3-5,13,17H,6-11H2,1-2H3,(H,19,20)
InChIKeyRGCBZESPAXOLIB-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.84
Rot. Bonds5

About 3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid

3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid (PubChem CID 107112453) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
PubChem CID107112453
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
SMILESCc1cccc(C(=O)O)c1NCCC1CCN(C)CC1
InChIInChI=1S/C16H24N2O2/c1-12-4-3-5-14(16(19)20)15(12)17-9-6-13-7-10-18(2)11-8-13/h3-5,13,17H,6-11H2,1-2H3,(H,19,20)
InChIKeyRGCBZESPAXOLIB-UHFFFAOYSA-N
XLogP2.84
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid
CID 106022154
6-[2-(1-methylpiperidin-4-yl)ethylamino]pyridine-2-carboxylic acid
CID 114515932
3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107111875
2-bromo-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114888492
4-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516573
2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid
CID 106137569
2-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 107111865
2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid
CID 43358339
3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid
CID 107112413
N-[2-(1-methylpiperidin-4-yl)ethyl]-2-phenylacetamide
CID 50875243
2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515863
4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516574

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
The IUPAC name of 3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid (CID 107112453) is 3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid is Cc1cccc(C(=O)O)c1NCCC1CCN(C)CC1.
What is the InChIKey of 3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
The InChIKey is RGCBZESPAXOLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-4-3-5-14(16(19)20)15(12)17-9-6-13-7-10-18(2)11-8-13/h3-5,13,17H,6-11H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid?
3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid is sourced from PubChem (CID 107112453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).