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

C18H25N3O4 — CID 108836570

IUPAC(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H25N3O4/c1-23-10-4-8-21-18(22)15(12-19)13-20-9-7-14-5-6-16(24-2)17(11-14)25-3/h5-6,11,13,20H,4,7-10H2,1-3H3,(H,21,22)/b15-13-
InChIKeyZBVYPKYUKZTMSC-SQFISAMPSA-N
MW347.42 g/mol
LogP1.40
Rot. Bonds11

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

(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 108836570) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
PubChem CID108836570
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C\NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H25N3O4/c1-23-10-4-8-21-18(22)15(12-19)13-20-9-7-14-5-6-16(24-2)17(11-14)25-3/h5-6,11,13,20H,4,7-10H2,1-3H3,(H,21,22)/b15-13-
InChIKeyZBVYPKYUKZTMSC-SQFISAMPSA-N
XLogP1.40
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid
CID 108845840
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836864
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836513
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820951
(Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
CID 108828035
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methylphenyl)methylamino]prop-2-enamide
CID 108836471
(Z)-2-cyano-3-(cyclopropylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836409
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-morpholin-4-ylethylamino)prop-2-enamide
CID 108836269
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836279
(Z)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108833979
(Z)-3-(4-aminoanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836148

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide (CID 108836570) is (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C\NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is ZBVYPKYUKZTMSC-SQFISAMPSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-23-10-4-8-21-18(22)15(12-19)13-20-9-7-14-5-6-16(24-2)17(11-14)25-3/h5-6,11,13,20H,4,7-10H2,1-3H3,(H,21,22)/b15-13-.
What are the key properties of (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide?
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 1.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 108836570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).