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

C21H26N2O3 — CID 122030109

IUPAC3-[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
SMILESCOc1cccc(C(CNCc2cccc(C(=O)O)c2)N2CCCC2)c1
InChIInChI=1S/C21H26N2O3/c1-26-19-9-5-7-17(13-19)20(23-10-2-3-11-23)15-22-14-16-6-4-8-18(12-16)21(24)25/h4-9,12-13,20,22H,2-3,10-11,14-15H2,1H3,(H,24,25)
InChIKeySOWHCGVSMKUCSB-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.32
Rot. Bonds8

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

3-[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid (PubChem CID 122030109) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
PubChem CID122030109
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3-[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
SMILESCOc1cccc(C(CNCc2cccc(C(=O)O)c2)N2CCCC2)c1
InChIInChI=1S/C21H26N2O3/c1-26-19-9-5-7-17(13-19)20(23-10-2-3-11-23)15-22-14-16-6-4-8-18(12-16)21(24)25/h4-9,12-13,20,22H,2-3,10-11,14-15H2,1H3,(H,24,25)
InChIKeySOWHCGVSMKUCSB-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-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030009
3-[[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030485
2-(3-methoxyphenyl)-2-pyrrolidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 55464306
1,3-bis[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 24658456
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,2-dimethylpropanamide
CID 134026624
2-(3-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 60590030
3-[[[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030281
3-iodo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005771
N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-phenylbutanamide
CID 51947652
2-(4-methoxyphenyl)-2-pyrrolidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60590060
3-bromo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005762
3-amino-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide;dihydrochloride
CID 119952738

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid (CID 122030109) is 3-[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid is COc1cccc(C(CNCc2cccc(C(=O)O)c2)N2CCCC2)c1.
What is the InChIKey of 3-[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid?
The InChIKey is SOWHCGVSMKUCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-26-19-9-5-7-17(13-19)20(23-10-2-3-11-23)15-22-14-16-6-4-8-18(12-16)21(24)25/h4-9,12-13,20,22H,2-3,10-11,14-15H2,1H3,(H,24,25).
What are the key properties of 3-[[[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid?
3-[[[2-(3-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-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122030109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).