4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid

C14H19ClN2O2 — CID 55181948

IUPAC4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid
SMILESCN1CCC(N(C)c2cc(Cl)ccc2C(=O)O)CC1
InChIInChI=1S/C14H19ClN2O2/c1-16-7-5-11(6-8-16)17(2)13-9-10(15)3-4-12(13)14(18)19/h3-4,9,11H,5-8H2,1-2H3,(H,18,19)
InChIKeyCGHYUAVGXIXCMK-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.57
Rot. Bonds3

About 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid

4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid (PubChem CID 55181948) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid
PubChem CID55181948
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid
SMILESCN1CCC(N(C)c2cc(Cl)ccc2C(=O)O)CC1
InChIInChI=1S/C14H19ClN2O2/c1-16-7-5-11(6-8-16)17(2)13-9-10(15)3-4-12(13)14(18)19/h3-4,9,11H,5-8H2,1-2H3,(H,18,19)
InChIKeyCGHYUAVGXIXCMK-UHFFFAOYSA-N
XLogP2.57
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[cyclopropyl(methyl)amino]benzoic acid
CID 63081321
4-chloro-2-[cyclopentyl(methyl)amino]benzoic acid
CID 63081490
[5-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methanol
CID 114845156
4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzonitrile
CID 63094075
2-[cyclopropyl(methyl)amino]-4-methylbenzoic acid
CID 62702673
4-chloro-2-[methyl(2-pyrrolidin-1-ylethyl)amino]benzoic acid
CID 63209038
5-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]pyridine-4-carboxylic acid
CID 114919110
4-chloro-2-[methyl(2-methylpropyl)amino]benzoic acid
CID 63081667
3-fluoro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid
CID 55101334
N-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine
CID 114847469
N-(2-chlorophenyl)-N,1-dimethylpiperidin-4-amine
CID 110454576
4-chloro-2-[(1,1-dioxothian-4-yl)-sulfinoamino]benzoic acid
CID 175094536

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid (CID 55181948) is 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid is CN1CCC(N(C)c2cc(Cl)ccc2C(=O)O)CC1.
What is the InChIKey of 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid?
The InChIKey is CGHYUAVGXIXCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-16-7-5-11(6-8-16)17(2)13-9-10(15)3-4-12(13)14(18)19/h3-4,9,11H,5-8H2,1-2H3,(H,18,19).
What are the key properties of 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid?
4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid has a molecular weight of 282.77 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 55181948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).