3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methylbenzoic acid

C21H24N2O4 — CID 126108019

IUPAC3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methylbenzoic acid
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=N/c1cccc(C(=O)O)c1C
InChIInChI=1S/C21H24N2O4/c1-14-16(21(24)25)7-6-8-17(14)22-13-15-11-20(27-3)18(12-19(15)26-2)23-9-4-5-10-23/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,24,25)/b22-13+
InChIKeyQJKUDUPXHSZGEE-LPYMAVHISA-N
MW368.43 g/mol
LogP4.06
Rot. Bonds6

About 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methylbenzoic acid

3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methylbenzoic acid (PubChem CID 126108019) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methylbenzoic acid
PubChem CID126108019
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methylbenzoic acid
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=N/c1cccc(C(=O)O)c1C
InChIInChI=1S/C21H24N2O4/c1-14-16(21(24)25)7-6-8-17(14)22-13-15-11-20(27-3)18(12-19(15)26-2)23-9-4-5-10-23/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,24,25)/b22-13+
InChIKeyQJKUDUPXHSZGEE-LPYMAVHISA-N
XLogP4.06
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]benzoic acid
CID 126091921
methyl 3-[(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-methylbenzoate
CID 126245106
1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-N-[4-(2-methoxyphenoxy)phenyl]methanimine
CID 126111922
N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]thiophene-2-carboxamide
CID 126114114
N-[(Z)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 126107154
N-(4-butylphenyl)-1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methanimine
CID 126101000
N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126252924
N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 126118156
1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)cyclobutane-1-carboxylic acid
CID 117490712
3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid
CID 126192654
2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoic acid
CID 871301
2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
CID 50869023

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methylbenzoic acid (CID 126108019) is 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methylbenzoic acid is COc1cc(N2CCCC2)c(OC)cc1/C=N/c1cccc(C(=O)O)c1C.
What is the InChIKey of 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methylbenzoic acid?
The InChIKey is QJKUDUPXHSZGEE-LPYMAVHISA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-16(21(24)25)7-6-8-17(14)22-13-15-11-20(27-3)18(12-19(15)26-2)23-9-4-5-10-23/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,24,25)/b22-13+.
What are the key properties of 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methylbenzoic acid?
3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methylbenzoic acid has a molecular weight of 368.43 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methylbenzoic acid is sourced from PubChem (CID 126108019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).