(Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide

C22H23N3O2 — CID 108856833

IUPAC(Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2ccccc2C(C)(C)C)c1
InChIInChI=1S/C22H23N3O2/c1-15(26)16-8-7-9-18(12-16)25-21(27)17(13-23)14-24-20-11-6-5-10-19(20)22(2,3)4/h5-12,14,24H,1-4H3,(H,25,27)/b17-14-
InChIKeyXCZOYOGDXONBCU-VKAVYKQESA-N
MW361.45 g/mol
LogP4.64
Rot. Bonds5

About (Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide

(Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide (PubChem CID 108856833) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide
PubChem CID108856833
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2ccccc2C(C)(C)C)c1
InChIInChI=1S/C22H23N3O2/c1-15(26)16-8-7-9-18(12-16)25-21(27)17(13-23)14-24-20-11-6-5-10-19(20)22(2,3)4/h5-12,14,24H,1-4H3,(H,25,27)/b17-14-
InChIKeyXCZOYOGDXONBCU-VKAVYKQESA-N
XLogP4.64
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.64
H-Bond Donors ≤ 52
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 (Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide 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

3-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819646
(Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856828
(Z)-3-(2-tert-butylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853476
4-[[(Z)-3-(2-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823375
2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856823
methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108856688
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827344
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-cyanoanilino)prop-2-enamide
CID 108856731
4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856838
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108856802
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816145

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide (CID 108856833) is (Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide is CC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2ccccc2C(C)(C)C)c1.
What is the InChIKey of (Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide?
The InChIKey is XCZOYOGDXONBCU-VKAVYKQESA-N. The full InChI is InChI=1S/C22H23N3O2/c1-15(26)16-8-7-9-18(12-16)25-21(27)17(13-23)14-24-20-11-6-5-10-19(20)22(2,3)4/h5-12,14,24H,1-4H3,(H,25,27)/b17-14-.
What are the key properties of (Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide?
(Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide has a molecular weight of 361.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108856833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).