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

C24H30N4O — CID 108848644

IUPAC(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
SMILESCCc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C24H30N4O/c1-5-19-8-10-20(11-9-19)18(4)27-24(29)21(16-25)17-26-22-12-14-23(15-13-22)28(6-2)7-3/h8-15,17-18,26H,5-7H2,1-4H3,(H,27,29)/b21-17-
InChIKeyTWWRKXWTYFEMIA-FXBPSFAMSA-N
MW390.53 g/mol
LogP4.79
Rot. Bonds9

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

(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide (PubChem CID 108848644) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
PubChem CID108848644
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
SMILESCCc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C24H30N4O/c1-5-19-8-10-20(11-9-19)18(4)27-24(29)21(16-25)17-26-22-12-14-23(15-13-22)28(6-2)7-3/h8-15,17-18,26H,5-7H2,1-4H3,(H,27,29)/b21-17-
InChIKeyTWWRKXWTYFEMIA-FXBPSFAMSA-N
XLogP4.79
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoic acid
CID 108848416
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-(3-methylanilino)prop-2-enamide
CID 108848511
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848538
(Z)-3-(3-acetylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848506
(Z)-2-cyano-3-(4,5-dihydro-1,3-thiazol-2-ylamino)-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848647
(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)-2-methylanilino]-N-(1-phenylethyl)prop-2-enamide
CID 108840164
(Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848500
(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-[(4-methyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108848534
(Z)-3-(2-tert-butylanilino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848637
(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848732

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide (CID 108848644) is (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide is CCc1ccc(C(C)NC(=O)/C(C#N)=C\Nc2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
The InChIKey is TWWRKXWTYFEMIA-FXBPSFAMSA-N. The full InChI is InChI=1S/C24H30N4O/c1-5-19-8-10-20(11-9-19)18(4)27-24(29)21(16-25)17-26-22-12-14-23(15-13-22)28(6-2)7-3/h8-15,17-18,26H,5-7H2,1-4H3,(H,27,29)/b21-17-.
What are the key properties of (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide?
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide has a molecular weight of 390.53 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108848644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).