(Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide

C24H29N3O3 — CID 108828035

IUPAC(Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\NCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C24H29N3O3/c1-4-5-6-18-7-10-21(11-8-18)27-24(28)20(16-25)17-26-14-13-19-9-12-22(29-2)23(15-19)30-3/h7-12,15,17,26H,4-6,13-14H2,1-3H3,(H,27,28)/b20-17-
InChIKeyPRNYMODMSDDJBZ-JZJYNLBNSA-N
MW407.51 g/mol
LogP4.22
Rot. Bonds11

About (Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide

(Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide (PubChem CID 108828035) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is (Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
PubChem CID108828035
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name(Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C(C#N)=C\NCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C24H29N3O3/c1-4-5-6-18-7-10-21(11-8-18)27-24(28)20(16-25)17-26-14-13-19-9-12-22(29-2)23(15-19)30-3/h7-12,15,17,26H,4-6,13-14H2,1-3H3,(H,27,28)/b20-17-
InChIKeyPRNYMODMSDDJBZ-JZJYNLBNSA-N
XLogP4.22
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108815300
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108815301
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820951
(E)-N-(4-butylphenyl)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 7967255
(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815289
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethylamino]prop-2-enamide
CID 108815287
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836570
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853290
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857766
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid
CID 108845840
(Z)-N-(4-butylphenyl)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 2493791
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108825900

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide (CID 108828035) is (Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide is CCCCc1ccc(NC(=O)/C(C#N)=C\NCCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide?
The InChIKey is PRNYMODMSDDJBZ-JZJYNLBNSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-4-5-6-18-7-10-21(11-8-18)27-24(28)20(16-25)17-26-14-13-19-9-12-22(29-2)23(15-19)30-3/h7-12,15,17,26H,4-6,13-14H2,1-3H3,(H,27,28)/b20-17-.
What are the key properties of (Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide?
(Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide has a molecular weight of 407.51 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108828035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).