(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide

C22H25N3O3 — CID 108815301

IUPAC(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NCCCCc2ccccc2)cc1OC
InChIInChI=1S/C22H25N3O3/c1-27-20-12-11-19(14-21(20)28-2)25-22(26)18(15-23)16-24-13-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,14,16,24H,6-7,10,13H2,1-2H3,(H,25,26)/b18-16-
InChIKeyXIJLXBVJPUZOKV-VLGSPTGOSA-N
MW379.46 g/mol
LogP3.66
Rot. Bonds10

About (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide

(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide (PubChem CID 108815301) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide
PubChem CID108815301
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NCCCCc2ccccc2)cc1OC
InChIInChI=1S/C22H25N3O3/c1-27-20-12-11-19(14-21(20)28-2)25-22(26)18(15-23)16-24-13-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,14,16,24H,6-7,10,13H2,1-2H3,(H,25,26)/b18-16-
InChIKeyXIJLXBVJPUZOKV-VLGSPTGOSA-N
XLogP3.66
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.66
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-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108815281
(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-N-(4-hydroxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108827592
(Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
CID 108828035
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815277
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenylpropylamino)prop-2-enamide
CID 108847261
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide
CID 108822372
(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826088
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide
CID 108814989
(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)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide (CID 108815301) is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\NCCCCc2ccccc2)cc1OC.
What is the InChIKey of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide?
The InChIKey is XIJLXBVJPUZOKV-VLGSPTGOSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-27-20-12-11-19(14-21(20)28-2)25-22(26)18(15-23)16-24-13-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,14,16,24H,6-7,10,13H2,1-2H3,(H,25,26)/b18-16-.
What are the key properties of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide?
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide has a molecular weight of 379.46 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide is sourced from PubChem (CID 108815301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).