4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid

C17H26N2O5 — CID 22681936

IUPAC4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(CNC(=O)CCC(=O)O)c(OCCCN(C)C)c1
InChIInChI=1S/C17H26N2O5/c1-19(2)9-4-10-24-15-11-14(23-3)6-5-13(15)12-18-16(20)7-8-17(21)22/h5-6,11H,4,7-10,12H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyNIXSAIOBVUNYKU-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.51
Rot. Bonds11

About 4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid

4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid (PubChem CID 22681936) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid
PubChem CID22681936
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(CNC(=O)CCC(=O)O)c(OCCCN(C)C)c1
InChIInChI=1S/C17H26N2O5/c1-19(2)9-4-10-24-15-11-14(23-3)6-5-13(15)12-18-16(20)7-8-17(21)22/h5-6,11H,4,7-10,12H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyNIXSAIOBVUNYKU-UHFFFAOYSA-N
XLogP1.51
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165
3-[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]propanoic acid
CID 20988529
4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 20993607
2-chloro-N-[(4-methoxy-2-propoxyphenyl)methyl]acetamide
CID 82109640
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(dimethylamino)propyl]urea
CID 58817803
N-[(2,4-dimethoxyphenyl)methyl]-5-oxohexanamide
CID 71443665
4-[(2,4-dimethoxyphenyl)methylcarbamoylamino]butanoic acid
CID 63362848
N-[[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methyl]-2-methoxyethanamine
CID 63061000
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
2-[[2-[2-(dimethylamino)ethoxy]-4-methoxybenzoyl]amino]acetic acid
CID 39293694
3-[2-[[ethyl(methyl)amino]methyl]-5-methoxyphenoxy]-N-[(4-methylphenyl)methyl]propanamide
CID 161466164
3-[2-(hydroxymethyl)-5-methoxyphenoxy]-N,N-dimethylpropanamide
CID 61269047

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid (CID 22681936) is 4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid is COc1ccc(CNC(=O)CCC(=O)O)c(OCCCN(C)C)c1.
What is the InChIKey of 4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is NIXSAIOBVUNYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-19(2)9-4-10-24-15-11-14(23-3)6-5-13(15)12-18-16(20)7-8-17(21)22/h5-6,11H,4,7-10,12H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid?
4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 338.40 g/mol, XLogP of 1.51, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22681936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).