3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid

C16H23NO4 — CID 76909405

IUPAC3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESCOCC(C)N(C)CCOc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-13(12-20-3)17(2)9-10-21-15-6-4-5-14(11-15)7-8-16(18)19/h4-8,11,13H,9-10,12H2,1-3H3,(H,18,19)
InChIKeyKSQWDILKSPIILS-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.13
Rot. Bonds9

About 3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid

3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid (PubChem CID 76909405) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
PubChem CID76909405
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESCOCC(C)N(C)CCOc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-13(12-20-3)17(2)9-10-21-15-6-4-5-14(11-15)7-8-16(18)19/h4-8,11,13H,9-10,12H2,1-3H3,(H,18,19)
InChIKeyKSQWDILKSPIILS-UHFFFAOYSA-N
XLogP2.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic 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

3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76908294
(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 94233033
3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76908202
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 42200566
(E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 81038271
(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
(E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid
CID 103489625
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid (CID 76909405) is 3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid is COCC(C)N(C)CCOc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is KSQWDILKSPIILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-13(12-20-3)17(2)9-10-21-15-6-4-5-14(11-15)7-8-16(18)19/h4-8,11,13H,9-10,12H2,1-3H3,(H,18,19).
What are the key properties of 3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76909405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).