2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid

C22H28N2O6 — CID 67228912

IUPAC2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cccc(Nc2ccc(OCCCN(C)C)cc2OC)c1C(=O)O
InChIInChI=1S/C22H28N2O6/c1-5-29-22(27)16-8-6-9-18(20(16)21(25)26)23-17-11-10-15(14-19(17)28-4)30-13-7-12-24(2)3/h6,8-11,14,23H,5,7,12-13H2,1-4H3,(H,25,26)
InChIKeyIXJNOJUWUUKZBU-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.64
Rot. Bonds11

About 2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid

2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid (PubChem CID 67228912) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid
PubChem CID67228912
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cccc(Nc2ccc(OCCCN(C)C)cc2OC)c1C(=O)O
InChIInChI=1S/C22H28N2O6/c1-5-29-22(27)16-8-6-9-18(20(16)21(25)26)23-17-11-10-15(14-19(17)28-4)30-13-7-12-24(2)3/h6,8-11,14,23H,5,7,12-13H2,1-4H3,(H,25,26)
InChIKeyIXJNOJUWUUKZBU-UHFFFAOYSA-N
XLogP3.64
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethoxyanilino)phthalic acid
CID 58307328
dimethyl 3-[2-[2-(dimethylamino)ethoxy]-4-methoxyanilino]benzene-1,2-dicarboxylate
CID 58307247
3-[2-methoxy-4-(2-pyrrolidin-1-ylethoxy)anilino]phthalic acid
CID 141169733
dimethyl 3-[2-methoxy-4-(2-piperidin-1-ylethoxy)anilino]benzene-1,2-dicarboxylate
CID 58307180
ethyl 2-amino-5-[3-(dimethylamino)propoxy]benzoate
CID 61307433
2-[3-(dimethylamino)propoxy]-4-propoxybenzoic acid
CID 114525459
3-(3-methoxyphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2935713
ethyl 2-amino-5-[2-(dimethylamino)ethoxy]benzoate
CID 61306548
methyl 2-[3-[3-(dimethylamino)propoxy]phenyl]acetate
CID 153300961
ethyl 2-(4-methoxyanilino)benzoate
CID 13424427
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
ethyl 2-[(2,4-dimethoxybenzoyl)amino]benzoate
CID 5149682

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid?
The IUPAC name of 2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid (CID 67228912) is 2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid?
The canonical SMILES for 2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid is CCOC(=O)c1cccc(Nc2ccc(OCCCN(C)C)cc2OC)c1C(=O)O.
What is the InChIKey of 2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid?
The InChIKey is IXJNOJUWUUKZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-5-29-22(27)16-8-6-9-18(20(16)21(25)26)23-17-11-10-15(14-19(17)28-4)30-13-7-12-24(2)3/h6,8-11,14,23H,5,7,12-13H2,1-4H3,(H,25,26).
What are the key properties of 2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid?
2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid has a molecular weight of 416.47 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylamino)propoxy]-2-methoxyanilino]-6-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 67228912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).