(E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile

C15H17N3O3 — CID 705339

IUPAC(E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCOc1cccc(N/C=C(\C#N)C(=O)N2CCOCC2)c1
InChIInChI=1S/C15H17N3O3/c1-20-14-4-2-3-13(9-14)17-11-12(10-16)15(19)18-5-7-21-8-6-18/h2-4,9,11,17H,5-8H2,1H3/b12-11+
InChIKeyMNLYDAYKUHZEQC-VAWYXSNFSA-N
MW287.32 g/mol
LogP1.37
Rot. Bonds4

About (E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile

(E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 705339) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID705339
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCOc1cccc(N/C=C(\C#N)C(=O)N2CCOCC2)c1
InChIInChI=1S/C15H17N3O3/c1-20-14-4-2-3-13(9-14)17-11-12(10-16)15(19)18-5-7-21-8-6-18/h2-4,9,11,17H,5-8H2,1H3/b12-11+
InChIKeyMNLYDAYKUHZEQC-VAWYXSNFSA-N
XLogP1.37
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843689
(Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843662
methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108862090
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-methoxyanilino)prop-2-enenitrile
CID 108841012
2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile
CID 4603539
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(3-methylanilino)prop-2-enenitrile
CID 108841093
(Z)-3-(2-ethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843804
(Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862041
2-cyano-3-(3-methoxyanilino)prop-2-enethioamide
CID 4262170
(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enenitrile
CID 108855070
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-methoxyanilino)prop-2-enamide
CID 108844433
(Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108854494

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 705339) is (E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile is COc1cccc(N/C=C(\C#N)C(=O)N2CCOCC2)c1.
What is the InChIKey of (E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is MNLYDAYKUHZEQC-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-20-14-4-2-3-13(9-14)17-11-12(10-16)15(19)18-5-7-21-8-6-18/h2-4,9,11,17H,5-8H2,1H3/b12-11+.
What are the key properties of (E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 287.32 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 705339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).