(Z)-N-(2-chloroethyl)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide

C12H18ClN3O2 — CID 108854394

IUPAC(Z)-N-(2-chloroethyl)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide
SMILESCC1CN(/C=C(/C#N)C(=O)NCCCl)CC(C)O1
InChIInChI=1S/C12H18ClN3O2/c1-9-6-16(7-10(2)18-9)8-11(5-14)12(17)15-4-3-13/h8-10H,3-4,6-7H2,1-2H3,(H,15,17)/b11-8-
InChIKeyPVUSPPQCNWUXNL-FLIBITNWSA-N
MW271.75 g/mol
LogP0.86
Rot. Bonds4

About (Z)-N-(2-chloroethyl)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide

(Z)-N-(2-chloroethyl)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide (PubChem CID 108854394) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is (Z)-N-(2-chloroethyl)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloroethyl)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide
PubChem CID108854394
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name(Z)-N-(2-chloroethyl)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide
SMILESCC1CN(/C=C(/C#N)C(=O)NCCCl)CC(C)O1
InChIInChI=1S/C12H18ClN3O2/c1-9-6-16(7-10(2)18-9)8-11(5-14)12(17)15-4-3-13/h8-10H,3-4,6-7H2,1-2H3,(H,15,17)/b11-8-
InChIKeyPVUSPPQCNWUXNL-FLIBITNWSA-N
XLogP0.86
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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)-N-butyl-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide
CID 108833590
(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837301
(Z)-N-benzhydryl-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide
CID 108840285
ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108854395
tert-butyl 4-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108854723
(Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(2-methylpropyl)prop-2-enamide
CID 108832952
2-cyano-3-morpholin-4-yl-N-propylprop-2-enamide
CID 71946765
(Z)-2-cyano-N-(2-methoxyethyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108833346
(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
CID 108833701
(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826155
(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862927
(Z)-3-(azepan-1-yl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833330

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide (CID 108854394) is (Z)-N-(2-chloroethyl)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloroethyl)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloroethyl)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide is CC1CN(/C=C(/C#N)C(=O)NCCCl)CC(C)O1.
What is the InChIKey of (Z)-N-(2-chloroethyl)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide?
The InChIKey is PVUSPPQCNWUXNL-FLIBITNWSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-9-6-16(7-10(2)18-9)8-11(5-14)12(17)15-4-3-13/h8-10H,3-4,6-7H2,1-2H3,(H,15,17)/b11-8-.
What are the key properties of (Z)-N-(2-chloroethyl)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide?
(Z)-N-(2-chloroethyl)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide has a molecular weight of 271.75 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloroethyl)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide is sourced from PubChem (CID 108854394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).