3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid

C22H28N2O3 — CID 122030485

IUPAC3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid
SMILESCOc1ccccc1C(CNCc1cccc(C(=O)O)c1)N1CCCCC1
InChIInChI=1S/C22H28N2O3/c1-27-21-11-4-3-10-19(21)20(24-12-5-2-6-13-24)16-23-15-17-8-7-9-18(14-17)22(25)26/h3-4,7-11,14,20,23H,2,5-6,12-13,15-16H2,1H3,(H,25,26)
InChIKeyCHPISCXPKPJCPD-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.71
Rot. Bonds8

About 3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid

3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid (PubChem CID 122030485) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid
PubChem CID122030485
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid
SMILESCOc1ccccc1C(CNCc1cccc(C(=O)O)c1)N1CCCCC1
InChIInChI=1S/C22H28N2O3/c1-27-21-11-4-3-10-19(21)20(24-12-5-2-6-13-24)16-23-15-17-8-7-9-18(14-17)22(25)26/h3-4,7-11,14,20,23H,2,5-6,12-13,15-16H2,1H3,(H,25,26)
InChIKeyCHPISCXPKPJCPD-UHFFFAOYSA-N
XLogP3.71
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030009
3-[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030109
(2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethanamine
CID 32668029
3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030281
3-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43006303
3-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 46422201
N-[2-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide
CID 34937128
methyl 4-[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]benzoate
CID 60533855
(2R)-2-(2-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 30732412
3-methoxy-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methylbenzamide
CID 60533969
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 43006287
3-(methanesulfonamido)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 55950743

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid (CID 122030485) is 3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid is COc1ccccc1C(CNCc1cccc(C(=O)O)c1)N1CCCCC1.
What is the InChIKey of 3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid?
The InChIKey is CHPISCXPKPJCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-27-21-11-4-3-10-19(21)20(24-12-5-2-6-13-24)16-23-15-17-8-7-9-18(14-17)22(25)26/h3-4,7-11,14,20,23H,2,5-6,12-13,15-16H2,1H3,(H,25,26).
What are the key properties of 3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid?
3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid has a molecular weight of 368.48 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122030485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).