(Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide

C13H21N3O2 — CID 108832867

IUPAC(Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
SMILESCC(C)CNC(=O)/C(C#N)=C\NCC1CCCO1
InChIInChI=1S/C13H21N3O2/c1-10(2)7-16-13(17)11(6-14)8-15-9-12-4-3-5-18-12/h8,10,12,15H,3-5,7,9H2,1-2H3,(H,16,17)/b11-8-
InChIKeyVBYPHJTYTZXEJB-FLIBITNWSA-N
MW251.33 g/mol
LogP0.93
Rot. Bonds6

About (Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide

(Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide (PubChem CID 108832867) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
PubChem CID108832867
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
SMILESCC(C)CNC(=O)/C(C#N)=C\NCC1CCCO1
InChIInChI=1S/C13H21N3O2/c1-10(2)7-16-13(17)11(6-14)8-15-9-12-4-3-5-18-12/h8,10,12,15H,3-5,7,9H2,1-2H3,(H,16,17)/b11-8-
InChIKeyVBYPHJTYTZXEJB-FLIBITNWSA-N
XLogP0.93
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108854044
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pentylamino)prop-2-enamide
CID 108839283
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108818415
(Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108821332
(Z)-2-cyano-3-(cyclopentylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839179
ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate
CID 108839492
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108839483
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108821705
(Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108852925
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839210
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839432
(Z)-2-cyano-3-(4-fluoroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839223

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide (CID 108832867) is (Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide is CC(C)CNC(=O)/C(C#N)=C\NCC1CCCO1.
What is the InChIKey of (Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide?
The InChIKey is VBYPHJTYTZXEJB-FLIBITNWSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10(2)7-16-13(17)11(6-14)8-15-9-12-4-3-5-18-12/h8,10,12,15H,3-5,7,9H2,1-2H3,(H,16,17)/b11-8-.
What are the key properties of (Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide?
(Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide has a molecular weight of 251.33 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide is sourced from PubChem (CID 108832867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).