(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid

C15H21NO3 — CID 81057863

IUPAC(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid
SMILESCCOCCN(C)c1ccc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C15H21NO3/c1-4-19-10-9-16(3)14-7-5-13(11-12(14)2)6-8-15(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18)/b8-6+
InChIKeyQPEKITAMAXFVSJ-SOFGYWHQSA-N
MW263.34 g/mol
LogP2.57
Rot. Bonds7

About (E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid

(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid (PubChem CID 81057863) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid
PubChem CID81057863
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid
SMILESCCOCCN(C)c1ccc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C15H21NO3/c1-4-19-10-9-16(3)14-7-5-13(11-12(14)2)6-8-15(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18)/b8-6+
InChIKeyQPEKITAMAXFVSJ-SOFGYWHQSA-N
XLogP2.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]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

(E)-3-[3-[[2-ethoxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061711
3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064809
(E)-3-[3-[2-ethoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81061843
3-[3-methyl-4-[methyl(2-thiophen-2-ylethyl)amino]phenyl]prop-2-enoic acid
CID 79489148
(E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid
CID 81151186
(E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114062944
(E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 81038271
2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid
CID 81056290
3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 76936139
(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
CID 55226773
(E)-3-[5-[2-ethoxyethyl(methyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81475998
3-[4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-3-methylphenyl]prop-2-enoic acid
CID 76936219

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid (CID 81057863) is (E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid is CCOCCN(C)c1ccc(/C=C/C(=O)O)cc1C.
What is the InChIKey of (E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid?
The InChIKey is QPEKITAMAXFVSJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-19-10-9-16(3)14-7-5-13(11-12(14)2)6-8-15(17)18/h5-8,11H,4,9-10H2,1-3H3,(H,17,18)/b8-6+.
What are the key properties of (E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid?
(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 81057863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).