(E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid

C15H19ClN2O3 — CID 106916919

IUPAC(E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
SMILESCNC(=O)C(C)CN(C)c1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C15H19ClN2O3/c1-10(15(21)17-2)9-18(3)13-8-12(16)6-4-11(13)5-7-14(19)20/h4-8,10H,9H2,1-3H3,(H,17,21)(H,19,20)/b7-5+
InChIKeyBFZGPLLAUMLRFU-FNORWQNLSA-N
MW310.78 g/mol
LogP2.26
Rot. Bonds6

About (E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid (PubChem CID 106916919) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
PubChem CID106916919
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name(E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
SMILESCNC(=O)C(C)CN(C)c1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C15H19ClN2O3/c1-10(15(21)17-2)9-18(3)13-8-12(16)6-4-11(13)5-7-14(19)20/h4-8,10H,9H2,1-3H3,(H,17,21)(H,19,20)/b7-5+
InChIKeyBFZGPLLAUMLRFU-FNORWQNLSA-N
XLogP2.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]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

(E)-3-[3-chloro-4-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916927
(E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid
CID 114858224
(E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858686
(E)-3-[4-chloro-2-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858060
(E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 114858148
3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide
CID 106916871
(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
(E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 114858481
3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide
CID 106916419
(E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid
CID 114858425
4-chloro-2-[methyl(2-methylpropyl)amino]benzaldehyde
CID 114843930
3-[1-(5-chloro-2-hydroxyphenyl)ethyl-methylamino]-N,2-dimethylpropanamide
CID 105400824

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid (CID 106916919) is (E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid is CNC(=O)C(C)CN(C)c1cc(Cl)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is BFZGPLLAUMLRFU-FNORWQNLSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-10(15(21)17-2)9-18(3)13-8-12(16)6-4-11(13)5-7-14(19)20/h4-8,10H,9H2,1-3H3,(H,17,21)(H,19,20)/b7-5+.
What are the key properties of (E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 310.78 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 106916919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).