(Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide

C22H23N3O2 — CID 108848506

IUPAC(Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
SMILESCCc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C22H23N3O2/c1-4-17-8-10-18(11-9-17)15(2)25-22(27)20(13-23)14-24-21-7-5-6-19(12-21)16(3)26/h5-12,14-15,24H,4H2,1-3H3,(H,25,27)/b20-14-
InChIKeyHNGWWPKIHYUCBA-ZHZULCJRSA-N
MW361.45 g/mol
LogP4.15
Rot. Bonds7

About (Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide

(Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide (PubChem CID 108848506) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is (Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
PubChem CID108848506
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name(Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
SMILESCCc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C22H23N3O2/c1-4-17-8-10-18(11-9-17)15(2)25-22(27)20(13-23)14-24-21-7-5-6-19(12-21)16(3)26/h5-12,14-15,24H,4H2,1-3H3,(H,25,27)/b20-14-
InChIKeyHNGWWPKIHYUCBA-ZHZULCJRSA-N
XLogP4.15
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.15
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)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-(3-methylanilino)prop-2-enamide
CID 108848511
(Z)-3-(3-acetylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848879
4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid
CID 108848416
3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid
CID 108839873
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848538
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848421
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108848469
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848644
(Z)-3-(2-tert-butylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848637
(Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848500
(Z)-N-acetyl-3-(3-acetylanilino)-2-cyanoprop-2-enamide
CID 98698649
3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108834291

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide (CID 108848506) is (Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide is CCc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2cccc(C(C)=O)c2)cc1.
What is the InChIKey of (Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
The InChIKey is HNGWWPKIHYUCBA-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-4-17-8-10-18(11-9-17)15(2)25-22(27)20(13-23)14-24-21-7-5-6-19(12-21)16(3)26/h5-12,14-15,24H,4H2,1-3H3,(H,25,27)/b20-14-.
What are the key properties of (Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
(Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide has a molecular weight of 361.45 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108848506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).