4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate

C17H26N2O5 — CID 42308252

IUPAC4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate
SMILESCOc1cc(CNC(=O)CCC(=O)[O-])ccc1OCCC[NH+](C)C
InChIInChI=1S/C17H26N2O5/c1-19(2)9-4-10-24-14-6-5-13(11-15(14)23-3)12-18-16(20)7-8-17(21)22/h5-6,11H,4,7-10,12H2,1-3H3,(H,18,20)(H,21,22)
InChIKeySNEVBIYGQIQFRY-UHFFFAOYSA-N
MW338.40 g/mol
LogP-1.25
Rot. Bonds11

About 4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate

4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate (PubChem CID 42308252) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate
PubChem CID42308252
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate
SMILESCOc1cc(CNC(=O)CCC(=O)[O-])ccc1OCCC[NH+](C)C
InChIInChI=1S/C17H26N2O5/c1-19(2)9-4-10-24-14-6-5-13(11-15(14)23-3)12-18-16(20)7-8-17(21)22/h5-6,11H,4,7-10,12H2,1-3H3,(H,18,20)(H,21,22)
InChIKeySNEVBIYGQIQFRY-UHFFFAOYSA-N
XLogP-1.25
TPSA92.13 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 ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate 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

4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate
CID 9151302
4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate
CID 9152045
N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]hexanamide
CID 19904835
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid
CID 20992977
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate
CID 9151455
N-[(3,4-dimethoxyphenyl)methyl]-3-(2-fluorophenoxy)propanamide
CID 51143155
N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 55931587
3-[4-[2-(diethylazaniumyl)ethoxy]-3-methoxyphenyl]propanoate
CID 42233463
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-(2,4-dimethoxyphenyl)acetamide
CID 39971219
4-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 22680860

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate?
The IUPAC name of 4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate (CID 42308252) is 4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate.
What is the SMILES notation for 4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate?
The canonical SMILES for 4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate is COc1cc(CNC(=O)CCC(=O)[O-])ccc1OCCC[NH+](C)C.
What is the InChIKey of 4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate?
The InChIKey is SNEVBIYGQIQFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-19(2)9-4-10-24-14-6-5-13(11-15(14)23-3)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-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate?
4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate has a molecular weight of 338.40 g/mol, XLogP of -1.25, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 42308252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).