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

C21H26N2O3 — CID 122030009

IUPAC3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
SMILESCOc1ccccc1C(CNCc1cccc(C(=O)O)c1)N1CCCC1
InChIInChI=1S/C21H26N2O3/c1-26-20-10-3-2-9-18(20)19(23-11-4-5-12-23)15-22-14-16-7-6-8-17(13-16)21(24)25/h2-3,6-10,13,19,22H,4-5,11-12,14-15H2,1H3,(H,24,25)
InChIKeyVTLNTOXMNOCEII-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.32
Rot. Bonds8

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

3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid (PubChem CID 122030009) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
PubChem CID122030009
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
SMILESCOc1ccccc1C(CNCc1cccc(C(=O)O)c1)N1CCCC1
InChIInChI=1S/C21H26N2O3/c1-26-20-10-3-2-9-18(20)19(23-11-4-5-12-23)15-22-14-16-7-6-8-17(13-16)21(24)25/h2-3,6-10,13,19,22H,4-5,11-12,14-15H2,1H3,(H,24,25)
InChIKeyVTLNTOXMNOCEII-UHFFFAOYSA-N
XLogP3.32
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030485
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
(2R)-2-(2-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 30732412
1-(2-methoxyphenyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 17497858
2-(2-fluorophenyl)-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 34936220
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
methyl 4-[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]benzoate
CID 60533855

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid (CID 122030009) is 3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid is COc1ccccc1C(CNCc1cccc(C(=O)O)c1)N1CCCC1.
What is the InChIKey of 3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid?
The InChIKey is VTLNTOXMNOCEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-26-20-10-3-2-9-18(20)19(23-11-4-5-12-23)15-22-14-16-7-6-8-17(13-16)21(24)25/h2-3,6-10,13,19,22H,4-5,11-12,14-15H2,1H3,(H,24,25).
What are the key properties of 3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid?
3-[[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid has a molecular weight of 354.45 g/mol, XLogP of 3.32, 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-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122030009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).