(Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide

C22H23N3O2 — CID 108856828

IUPAC(Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C22H23N3O2/c1-15(26)16-6-5-7-20(12-16)25-21(27)17(13-23)14-24-19-10-8-18(9-11-19)22(2,3)4/h5-12,14,24H,1-4H3,(H,25,27)/b17-14-
InChIKeyGVZUJXPLVNYMIN-VKAVYKQESA-N
MW361.45 g/mol
LogP4.64
Rot. Bonds5

About (Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide

(Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide (PubChem CID 108856828) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide
PubChem CID108856828
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C22H23N3O2/c1-15(26)16-6-5-7-20(12-16)25-21(27)17(13-23)14-24-19-10-8-18(9-11-19)22(2,3)4/h5-12,14,24H,1-4H3,(H,25,27)/b17-14-
InChIKeyGVZUJXPLVNYMIN-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'}

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Related Compounds

(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(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)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856833
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827344
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821752
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849625
3-[[(Z)-2-cyano-3-(4-methoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108816083
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
(Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide
CID 98698649
2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856823

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide (CID 108856828) is (Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide is CC(=O)c1cccc(NC(=O)/C(C#N)=C\Nc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of (Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide?
The InChIKey is GVZUJXPLVNYMIN-VKAVYKQESA-N. The full InChI is InChI=1S/C22H23N3O2/c1-15(26)16-6-5-7-20(12-16)25-21(27)17(13-23)14-24-19-10-8-18(9-11-19)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-(4-tert-butylanilino)-2-cyanoprop-2-enamide?
(Z)-N-(3-acetylphenyl)-3-(4-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-(4-tert-butylanilino)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108856828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).