(Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile

C18H23N3O4 — CID 108843689

IUPAC(Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCCOc1ccc(N/C=C(/C#N)C(=O)N2CCOCC2)cc1OCC
InChIInChI=1S/C18H23N3O4/c1-3-24-16-6-5-15(11-17(16)25-4-2)20-13-14(12-19)18(22)21-7-9-23-10-8-21/h5-6,11,13,20H,3-4,7-10H2,1-2H3/b14-13-
InChIKeyMTWLPGPRGRCUSL-YPKPFQOOSA-N
MW345.40 g/mol
LogP2.16
Rot. Bonds7

About (Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile

(Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 108843689) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID108843689
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCCOc1ccc(N/C=C(/C#N)C(=O)N2CCOCC2)cc1OCC
InChIInChI=1S/C18H23N3O4/c1-3-24-16-6-5-15(11-17(16)25-4-2)20-13-14(12-19)18(22)21-7-9-23-10-8-21/h5-6,11,13,20H,3-4,7-10H2,1-2H3/b14-13-
InChIKeyMTWLPGPRGRCUSL-YPKPFQOOSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2-ethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843804
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
(E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 705339
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-propylprop-2-enamide
CID 108820292
2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile
CID 4603539
pentyl 4-[[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
CID 6293172
(Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843662
(Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 7276228
(Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108860789
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108841493
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126025111
(Z)-3-[(4-methyl-2-pyridinyl)amino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843848

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 108843689) is (Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile is CCOc1ccc(N/C=C(/C#N)C(=O)N2CCOCC2)cc1OCC.
What is the InChIKey of (Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is MTWLPGPRGRCUSL-YPKPFQOOSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-3-24-16-6-5-15(11-17(16)25-4-2)20-13-14(12-19)18(22)21-7-9-23-10-8-21/h5-6,11,13,20H,3-4,7-10H2,1-2H3/b14-13-.
What are the key properties of (Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 345.40 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108843689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).