3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid

C19H26N2O3 — CID 78145439

IUPAC3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid
SMILESCOc1cc(N(CC(C)C)CC(C)C)ccc1C=C(C#N)C(=O)O
InChIInChI=1S/C19H26N2O3/c1-13(2)11-21(12-14(3)4)17-7-6-15(18(9-17)24-5)8-16(10-20)19(22)23/h6-9,13-14H,11-12H2,1-5H3,(H,22,23)
InChIKeyAZQDXDSMYKUVFI-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.81
Rot. Bonds8

About 3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid

3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid (PubChem CID 78145439) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid
PubChem CID78145439
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid
SMILESCOc1cc(N(CC(C)C)CC(C)C)ccc1C=C(C#N)C(=O)O
InChIInChI=1S/C19H26N2O3/c1-13(2)11-21(12-14(3)4)17-7-6-15(18(9-17)24-5)8-16(10-20)19(22)23/h6-9,13-14H,11-12H2,1-5H3,(H,22,23)
InChIKeyAZQDXDSMYKUVFI-UHFFFAOYSA-N
XLogP3.81
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-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

2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid
CID 78145440
2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide
CID 2874764
(E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid
CID 126604142
(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1494496
(E)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-cyanoprop-2-enoic acid
CID 89455881
3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 22680314
3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid
CID 131855604
ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382364
(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 35635544
3-(5-bromo-2,3-dimethoxyphenyl)-2-cyanoprop-2-enoic acid
CID 5084502
2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3471470
3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2969073

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid (CID 78145439) is 3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid is COc1cc(N(CC(C)C)CC(C)C)ccc1C=C(C#N)C(=O)O.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is AZQDXDSMYKUVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-13(2)11-21(12-14(3)4)17-7-6-15(18(9-17)24-5)8-16(10-20)19(22)23/h6-9,13-14H,11-12H2,1-5H3,(H,22,23).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid?
3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 330.43 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 78145439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).