(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide

C13H20N4O3 — CID 108839350

IUPAC(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/N(C=O)CCCN)C(=O)NCC1CCCO1
InChIInChI=1S/C13H20N4O3/c14-4-2-5-17(10-18)9-11(7-15)13(19)16-8-12-3-1-6-20-12/h9-10,12H,1-6,8,14H2,(H,16,19)/b11-9-
InChIKeyTVHYXEGARAPVSK-LUAWRHEFSA-N
MW280.33 g/mol
LogP-0.50
Rot. Bonds8

About (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide

(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 108839350) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID108839350
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/N(C=O)CCCN)C(=O)NCC1CCCO1
InChIInChI=1S/C13H20N4O3/c14-4-2-5-17(10-18)9-11(7-15)13(19)16-8-12-3-1-6-20-12/h9-10,12H,1-6,8,14H2,(H,16,19)/b11-9-
InChIKeyTVHYXEGARAPVSK-LUAWRHEFSA-N
XLogP-0.50
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-2-cyano-3-(dibenzylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839300
(Z)-2-cyano-3-(cyclopentylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839179
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pentylamino)prop-2-enamide
CID 108839283
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate
CID 108839492
(Z)-2-cyano-3-(4-fluoroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839223
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108839275
2-cyano-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylprop-2-enamide
CID 3743804
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128367
(E)-2-cyano-3-[5-(dimethylamino)furan-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 842358
(E)-2-cyano-3-(5-iodofuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1117826
(Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108854044

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 108839350) is (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is N#C/C(=C/N(C=O)CCCN)C(=O)NCC1CCCO1.
What is the InChIKey of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is TVHYXEGARAPVSK-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H20N4O3/c14-4-2-5-17(10-18)9-11(7-15)13(19)16-8-12-3-1-6-20-12/h9-10,12H,1-6,8,14H2,(H,16,19)/b11-9-.
What are the key properties of (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
(Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 280.33 g/mol, XLogP of -0.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-aminopropyl(formyl)amino]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108839350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).