2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid

C21H21N3O3 — CID 108824784

IUPAC2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid
SMILESCC(C)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C21H21N3O3/c1-14(2)18-5-3-4-6-19(18)24-21(27)16(12-22)13-23-17-9-7-15(8-10-17)11-20(25)26/h3-10,13-14,23H,11H2,1-2H3,(H,24,27)(H,25,26)/b16-13-
InChIKeyNTEKRUZCXSLXMX-SSZFMOIBSA-N
MW363.42 g/mol
LogP3.90
Rot. Bonds7

About 2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid

2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid (PubChem CID 108824784) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid
PubChem CID108824784
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid
SMILESCC(C)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C21H21N3O3/c1-14(2)18-5-3-4-6-19(18)24-21(27)16(12-22)13-23-17-9-7-15(8-10-17)11-20(25)26/h3-10,13-14,23H,11H2,1-2H3,(H,24,27)(H,25,26)/b16-13-
InChIKeyNTEKRUZCXSLXMX-SSZFMOIBSA-N
XLogP3.90
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid
CID 108824411
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108851777
(E)-2-cyano-3-phenyl-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 19169428
(Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108815713
2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid
CID 108843944
3-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]benzenesulfonic acid
CID 108824634
3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816209
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824649
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824889
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824885
2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 171152539

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid (CID 108824784) is 2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid is CC(C)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid?
The InChIKey is NTEKRUZCXSLXMX-SSZFMOIBSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(2)18-5-3-4-6-19(18)24-21(27)16(12-22)13-23-17-9-7-15(8-10-17)11-20(25)26/h3-10,13-14,23H,11H2,1-2H3,(H,24,27)(H,25,26)/b16-13-.
What are the key properties of 2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid?
2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid has a molecular weight of 363.42 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid is sourced from PubChem (CID 108824784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).