(Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile

C16H19N3O3 — CID 108843662

IUPAC(Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCOc1ccc(C)cc1N/C=C(/C#N)C(=O)N1CCOCC1
InChIInChI=1S/C16H19N3O3/c1-12-3-4-15(21-2)14(9-12)18-11-13(10-17)16(20)19-5-7-22-8-6-19/h3-4,9,11,18H,5-8H2,1-2H3/b13-11-
InChIKeyCFGLNFLOMUIYGJ-QBFSEMIESA-N
MW301.35 g/mol
LogP1.68
Rot. Bonds4

About (Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile

(Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 108843662) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID108843662
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCOc1ccc(C)cc1N/C=C(/C#N)C(=O)N1CCOCC1
InChIInChI=1S/C16H19N3O3/c1-12-3-4-15(21-2)14(9-12)18-11-13(10-17)16(20)19-5-7-22-8-6-19/h3-4,9,11,18H,5-8H2,1-2H3/b13-11-
InChIKeyCFGLNFLOMUIYGJ-QBFSEMIESA-N
XLogP1.68
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.68
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-[(4-methyl-2-pyridinyl)amino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843848
(Z)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843603
(E)-3-(3-methoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 705339
(Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862432
(Z)-3-(2-ethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843804
(Z)-3-(2,5-dimethylanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862020
(Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843689
(Z)-3-(2,5-dichloroanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843576
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858177
(Z)-2-cyano-N-cyclododecyl-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108862625
(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 40556389
(Z)-3-(2-hydroxy-5-methylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831857

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 108843662) is (Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile is COc1ccc(C)cc1N/C=C(/C#N)C(=O)N1CCOCC1.
What is the InChIKey of (Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is CFGLNFLOMUIYGJ-QBFSEMIESA-N. The full InChI is InChI=1S/C16H19N3O3/c1-12-3-4-15(21-2)14(9-12)18-11-13(10-17)16(20)19-5-7-22-8-6-19/h3-4,9,11,18H,5-8H2,1-2H3/b13-11-.
What are the key properties of (Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 301.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-methoxy-5-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108843662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).