4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid

C20H24N2O3 — CID 166226852

IUPAC4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid
SMILESCOc1ccccc1CNC1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C20H24N2O3/c1-25-19-5-3-2-4-16(19)14-21-17-10-12-22(13-11-17)18-8-6-15(7-9-18)20(23)24/h2-9,17,21H,10-14H2,1H3,(H,23,24)
InChIKeyINIIRCZUCDNJND-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.15
Rot. Bonds6

About 4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid

4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid (PubChem CID 166226852) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid
PubChem CID166226852
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid
SMILESCOc1ccccc1CNC1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C20H24N2O3/c1-25-19-5-3-2-4-16(19)14-21-17-10-12-22(13-11-17)18-8-6-15(7-9-18)20(23)24/h2-9,17,21H,10-14H2,1H3,(H,23,24)
InChIKeyINIIRCZUCDNJND-UHFFFAOYSA-N
XLogP3.15
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 42484509
[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 42436719
N-[(2-methoxyphenyl)methyl]-4-(3-methoxypyrrolidin-1-yl)benzamide
CID 91813629
4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid
CID 122030606
4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid
CID 166237714
N-[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide
CID 26331342
N-[(2-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331524
methyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113108106
[4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42166659
4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid
CID 166253787
N-[(2-methoxyphenyl)methyl]-5-(4-methylpiperidin-1-yl)pyridine-2-carboxamide
CID 109183440
1-[4-[2-(2-methoxyphenyl)ethylamino]piperidin-1-yl]ethanone
CID 23768743

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid (CID 166226852) is 4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid is COc1ccccc1CNC1CCN(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid?
The InChIKey is INIIRCZUCDNJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-25-19-5-3-2-4-16(19)14-21-17-10-12-22(13-11-17)18-8-6-15(7-9-18)20(23)24/h2-9,17,21H,10-14H2,1H3,(H,23,24).
What are the key properties of 4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid?
4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid has a molecular weight of 340.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 166226852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).