(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile

C18H23N3O4 — CID 108843603

IUPAC(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)N2CCOCC2)cc1OC
InChIInChI=1S/C18H23N3O4/c1-23-16-4-3-14(11-17(16)24-2)5-6-20-13-15(12-19)18(22)21-7-9-25-10-8-21/h3-4,11,13,20H,5-10H2,1-2H3/b15-13-
InChIKeyBBUSSIGCFWRSOD-SQFISAMPSA-N
MW345.40 g/mol
LogP1.10
Rot. Bonds7

About (Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile

(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 108843603) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID108843603
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)N2CCOCC2)cc1OC
InChIInChI=1S/C18H23N3O4/c1-23-16-4-3-14(11-17(16)24-2)5-6-20-13-15(12-19)18(22)21-7-9-25-10-8-21/h3-4,11,13,20H,5-10H2,1-2H3/b15-13-
InChIKeyBBUSSIGCFWRSOD-SQFISAMPSA-N
XLogP1.10
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.10
H-Bond Donors ≤ 51
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

(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enenitrile
CID 108861447
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-morpholin-4-ylethylamino)prop-2-enamide
CID 108836269
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-morpholin-4-ylprop-2-enamide
CID 108836217
(Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843662
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid
CID 108845840
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820951
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836570
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863119
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19226593
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226222
(Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
CID 108828035

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 108843603) is (Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile is COc1ccc(CCN/C=C(/C#N)C(=O)N2CCOCC2)cc1OC.
What is the InChIKey of (Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is BBUSSIGCFWRSOD-SQFISAMPSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-23-16-4-3-14(11-17(16)24-2)5-6-20-13-15(12-19)18(22)21-7-9-25-10-8-21/h3-4,11,13,20H,5-10H2,1-2H3/b15-13-.
What are the key properties of (Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 345.40 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108843603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).