2-(2-methyl-3-phenylprop-2-enoxy)iminopropanoic acid;O-(2-methyl-3-phenylprop-2-enyl)hydroxylamine;hydrochloride

C23H29ClN2O4 — CID 173425848

IUPAC2-(2-methyl-3-phenylprop-2-enoxy)iminopropanoic acid;O-(2-methyl-3-phenylprop-2-enyl)hydroxylamine;hydrochloride
SMILESCC(=Cc1ccccc1)CON.CC(=Cc1ccccc1)CON=C(C)C(=O)O.Cl
InChIInChI=1S/C13H15NO3.C10H13NO.ClH/c1-10(8-12-6-4-3-5-7-12)9-17-14-11(2)13(15)16;1-9(8-12-11)7-10-5-3-2-4-6-10;/h3-8H,9H2,1-2H3,(H,15,16);2-7H,8,11H2,1H3;1H
InChIKeyIUYJLPXUAVZKEA-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.97
Rot. Bonds8

About 2-(2-methyl-3-phenylprop-2-enoxy)iminopropanoic acid;O-(2-methyl-3-phenylprop-2-enyl)hydroxylamine;hydrochloride

2-(2-methyl-3-phenylprop-2-enoxy)iminopropanoic acid;O-(2-methyl-3-phenylprop-2-enyl)hydroxylamine;hydrochloride (PubChem CID 173425848) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is 2-(2-methyl-3-phenylprop-2-enoxy)iminopropanoic acid;O-(2-methyl-3-phenylprop-2-enyl)hydroxylamine;hydrochloride.

Molecular Properties

Compound Name2-(2-methyl-3-phenylprop-2-enoxy)iminopropanoic acid;O-(2-methyl-3-phenylprop-2-enyl)hydroxylamine;hydrochloride
PubChem CID173425848
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC Name2-(2-methyl-3-phenylprop-2-enoxy)iminopropanoic acid;O-(2-methyl-3-phenylprop-2-enyl)hydroxylamine;hydrochloride
SMILESCC(=Cc1ccccc1)CON.CC(=Cc1ccccc1)CON=C(C)C(=O)O.Cl
InChIInChI=1S/C13H15NO3.C10H13NO.ClH/c1-10(8-12-6-4-3-5-7-12)9-17-14-11(2)13(15)16;1-9(8-12-11)7-10-5-3-2-4-6-10;/h3-8H,9H2,1-2H3,(H,15,16);2-7H,8,11H2,1H3;1H
InChIKeyIUYJLPXUAVZKEA-UHFFFAOYSA-N
XLogP4.97
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-methyl-3-phenylprop-2-enoxy)iminopropanoic acid;O-(2-methyl-3-phenylprop-2-enyl)hydroxylamine;hydrochloride 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

2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride
CID 88722523
(2-methyl-3-phenylprop-2-enyl) acetate
CID 3085847
(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid
CID 88624450
3-methyl-4-phenylbut-3-enamide
CID 23660
(2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine
CID 88723475
2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine
CID 88722895
2-prop-2-enoxyiminopropanoic acid
CID 54318593
2-[3-(3-chlorophenyl)prop-2-enoxyimino]propanoic acid
CID 54154875
5-methyl-2-methylidene-6-phenylhex-5-enoic acid
CID 67161387
5-methyl-6-phenylhex-5-en-3-one
CID 71411119
methyl (E)-2,2-dimethoxy-4-methyl-5-phenylpent-4-enoate
CID 15405998
2-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]acetamide
CID 69252913

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-phenylprop-2-enoxy)iminopropanoic acid;O-(2-methyl-3-phenylprop-2-enyl)hydroxylamine;hydrochloride?
The IUPAC name of 2-(2-methyl-3-phenylprop-2-enoxy)iminopropanoic acid;O-(2-methyl-3-phenylprop-2-enyl)hydroxylamine;hydrochloride (CID 173425848) is 2-(2-methyl-3-phenylprop-2-enoxy)iminopropanoic acid;O-(2-methyl-3-phenylprop-2-enyl)hydroxylamine;hydrochloride.
What is the SMILES notation for 2-(2-methyl-3-phenylprop-2-enoxy)iminopropanoic acid;O-(2-methyl-3-phenylprop-2-enyl)hydroxylamine;hydrochloride?
The canonical SMILES for 2-(2-methyl-3-phenylprop-2-enoxy)iminopropanoic acid;O-(2-methyl-3-phenylprop-2-enyl)hydroxylamine;hydrochloride is CC(=Cc1ccccc1)CON.CC(=Cc1ccccc1)CON=C(C)C(=O)O.Cl.
What is the InChIKey of 2-(2-methyl-3-phenylprop-2-enoxy)iminopropanoic acid;O-(2-methyl-3-phenylprop-2-enyl)hydroxylamine;hydrochloride?
The InChIKey is IUYJLPXUAVZKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3.C10H13NO.ClH/c1-10(8-12-6-4-3-5-7-12)9-17-14-11(2)13(15)16;1-9(8-12-11)7-10-5-3-2-4-6-10;/h3-8H,9H2,1-2H3,(H,15,16);2-7H,8,11H2,1H3;1H.
What are the key properties of 2-(2-methyl-3-phenylprop-2-enoxy)iminopropanoic acid;O-(2-methyl-3-phenylprop-2-enyl)hydroxylamine;hydrochloride?
2-(2-methyl-3-phenylprop-2-enoxy)iminopropanoic acid;O-(2-methyl-3-phenylprop-2-enyl)hydroxylamine;hydrochloride has a molecular weight of 432.95 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-phenylprop-2-enoxy)iminopropanoic acid;O-(2-methyl-3-phenylprop-2-enyl)hydroxylamine;hydrochloride is sourced from PubChem (CID 173425848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).