(E)-3-[4-(dimethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

C16H19N3O2 — CID 791044

IUPAC(E)-3-[4-(dimethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCN(C)c1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C16H19N3O2/c1-18(2)15-5-3-13(4-6-15)11-14(12-17)16(20)19-7-9-21-10-8-19/h3-6,11H,7-10H2,1-2H3/b14-11+
InChIKeyKMPKFKBTENQBOP-SDNWHVSQSA-N
MW285.35 g/mol
LogP1.52
Rot. Bonds3

About (E)-3-[4-(dimethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

(E)-3-[4-(dimethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 791044) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID791044
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCN(C)c1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C16H19N3O2/c1-18(2)15-5-3-13(4-6-15)11-14(12-17)16(20)19-7-9-21-10-8-19/h3-6,11H,7-10H2,1-2H3/b14-11+
InChIKeyKMPKFKBTENQBOP-SDNWHVSQSA-N
XLogP1.52
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 791044) is (E)-3-[4-(dimethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is CN(C)c1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is KMPKFKBTENQBOP-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-18(2)15-5-3-13(4-6-15)11-14(12-17)16(20)19-7-9-21-10-8-19/h3-6,11H,7-10H2,1-2H3/b14-11+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(E)-3-[4-(dimethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 285.35 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 791044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).