3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-oxobutanoate

C19H29NO5 — CID 174647024

IUPAC3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-oxobutanoate
SMILESCOc1cc(OCCCN(C)C)ccc1CCCOC(=O)CC(C)=O
InChIInChI=1S/C19H29NO5/c1-15(21)13-19(22)25-11-5-7-16-8-9-17(14-18(16)23-4)24-12-6-10-20(2)3/h8-9,14H,5-7,10-13H2,1-4H3
InChIKeyHOADWLBHHGPSAV-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.48
Rot. Bonds12

About 3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-oxobutanoate

3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-oxobutanoate (PubChem CID 174647024) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is 3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-oxobutanoate.

Molecular Properties

Compound Name3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-oxobutanoate
PubChem CID174647024
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-oxobutanoate
SMILESCOc1cc(OCCCN(C)C)ccc1CCCOC(=O)CC(C)=O
InChIInChI=1S/C19H29NO5/c1-15(21)13-19(22)25-11-5-7-16-8-9-17(14-18(16)23-4)24-12-6-10-20(2)3/h8-9,14H,5-7,10-13H2,1-4H3
InChIKeyHOADWLBHHGPSAV-UHFFFAOYSA-N
XLogP2.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-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

7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate
CID 53343847
3-(dimethylamino)propyl 2-(4-methoxyphenoxy)acetate;hydrochloride
CID 2928947
methyl 2-[3-[3-(dimethylamino)propoxy]phenyl]acetate
CID 153300961
N-[2-(2,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 115191281
3-[2-(2-aminoethyl)-5-propoxyphenoxy]-N,N-dimethylpropan-1-amine
CID 114526282
3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate
CID 168950303
4-(2,4-dimethoxyphenyl)-N-methoxybutanamide
CID 11608534
methyl N-[2-(2,4-dimethoxyphenyl)ethyl]-N-methylcarbamate
CID 115190775
4-[3-(dimethylamino)propyl]-3-methoxyphenol
CID 170865239
4-[4-[[2-aminoethyl(methyl)amino]methyl]-3-methoxyphenoxy]-N-ethylbutanamide
CID 59222872
2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69423020
3-[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]propanoic acid
CID 20988529

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-oxobutanoate?
The IUPAC name of 3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-oxobutanoate (CID 174647024) is 3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-oxobutanoate.
What is the SMILES notation for 3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-oxobutanoate?
The canonical SMILES for 3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-oxobutanoate is COc1cc(OCCCN(C)C)ccc1CCCOC(=O)CC(C)=O.
What is the InChIKey of 3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-oxobutanoate?
The InChIKey is HOADWLBHHGPSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-15(21)13-19(22)25-11-5-7-16-8-9-17(14-18(16)23-4)24-12-6-10-20(2)3/h8-9,14H,5-7,10-13H2,1-4H3.
What are the key properties of 3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-oxobutanoate?
3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-oxobutanoate has a molecular weight of 351.44 g/mol, XLogP of 2.48, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-oxobutanoate is sourced from PubChem (CID 174647024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).