3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid

C21H24N2O6 — CID 141169733

IUPAC3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid
SMILESCOc1cc(OCCN2CCCC2)ccc1Nc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C21H24N2O6/c1-28-18-13-14(29-12-11-23-9-2-3-10-23)7-8-16(18)22-17-6-4-5-15(20(24)25)19(17)21(26)27/h4-8,13,22H,2-3,9-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyZDLMXMFLDAMAIK-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.31
Rot. Bonds9

About 3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid

3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid (PubChem CID 141169733) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid.

Molecular Properties

Compound Name3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid
PubChem CID141169733
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid
SMILESCOc1cc(OCCN2CCCC2)ccc1Nc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C21H24N2O6/c1-28-18-13-14(29-12-11-23-9-2-3-10-23)7-8-16(18)22-17-6-4-5-15(20(24)25)19(17)21(26)27/h4-8,13,22H,2-3,9-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyZDLMXMFLDAMAIK-UHFFFAOYSA-N
XLogP3.31
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 3-[2-methoxy-4-(2-piperidin-1-ylethoxy)anilino]benzene-1,2-dicarboxylate
CID 58307180
3-(2,4-dimethoxyanilino)phthalic acid
CID 58307328
2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid
CID 67228912
4-methoxy-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22687707
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
6-N-(furan-2-ylmethyl)-4-N-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-4,6-diamine
CID 142748428
dimethyl 3-[3-(2-morpholin-4-ylethoxy)anilino]benzene-1,2-dicarboxylate
CID 58307153
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095
3-(azepan-1-yl)-N-(2,4-dimethoxyphenyl)propanamide;hydrochloride
CID 2901116
2,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093801
2-methoxy-3-[6-methoxy-1-[4-(2-piperidin-1-ylethoxy)benzoyl]naphthalen-2-yl]benzoic acid
CID 58877996
2-piperidin-1-ylethyl 2,4-dimethoxybenzoate
CID 838965

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid?
The IUPAC name of 3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid (CID 141169733) is 3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid.
What is the SMILES notation for 3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid?
The canonical SMILES for 3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid is COc1cc(OCCN2CCCC2)ccc1Nc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid?
The InChIKey is ZDLMXMFLDAMAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-28-18-13-14(29-12-11-23-9-2-3-10-23)7-8-16(18)22-17-6-4-5-15(20(24)25)19(17)21(26)27/h4-8,13,22H,2-3,9-12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid?
3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid has a molecular weight of 400.43 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid is sourced from PubChem (CID 141169733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).