(Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile

C19H23N3O3 — CID 126106779

IUPAC(Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCc1cc(N2CCOCC2)ccc1/C=C(/C#N)C(=O)N1CCOCC1
InChIInChI=1S/C19H23N3O3/c1-15-12-18(21-4-8-24-9-5-21)3-2-16(15)13-17(14-20)19(23)22-6-10-25-11-7-22/h2-3,12-13H,4-11H2,1H3/b17-13-
InChIKeyNIECAQDZWFIDQR-LGMDPLHJSA-N
MW341.41 g/mol
LogP1.60
Rot. Bonds3

About (Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile

(Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 126106779) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID126106779
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCc1cc(N2CCOCC2)ccc1/C=C(/C#N)C(=O)N1CCOCC1
InChIInChI=1S/C19H23N3O3/c1-15-12-18(21-4-8-24-9-5-21)3-2-16(15)13-17(14-20)19(23)22-6-10-25-11-7-22/h2-3,12-13H,4-11H2,1H3/b17-13-
InChIKeyNIECAQDZWFIDQR-LGMDPLHJSA-N
XLogP1.60
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(Z)-3-(2,5-dimethylfuran-3-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 955903
(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 40556389
(E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126015085
ethyl 4-[3-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1129074
(E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126007432
(Z)-3-(5-methyl-1-phenylpyrrol-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 50856320
(Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126249576
(E)-3-(furan-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 6293394
(E)-2-cyano-N-methyl-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7824488
ethyl (E)-2-cyano-3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 764048
(E)-3-(2,5-dimethylphenyl)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979489
(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126105725

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 126106779) is (Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is Cc1cc(N2CCOCC2)ccc1/C=C(/C#N)C(=O)N1CCOCC1.
What is the InChIKey of (Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is NIECAQDZWFIDQR-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-15-12-18(21-4-8-24-9-5-21)3-2-16(15)13-17(14-20)19(23)22-6-10-25-11-7-22/h2-3,12-13H,4-11H2,1H3/b17-13-.
What are the key properties of (Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 341.41 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126106779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).