(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide

C18H16N4O3 — CID 108841409

IUPAC(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide
SMILESN#C/C(=C/NCc1cccnc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N4O3/c19-7-15(11-21-9-14-2-1-5-20-8-14)18(23)22-10-13-3-4-16-17(6-13)25-12-24-16/h1-6,8,11,21H,9-10,12H2,(H,22,23)/b15-11-
InChIKeyVGOZBIFRCUAFBM-PTNGSMBKSA-N
MW336.35 g/mol
LogP1.62
Rot. Bonds6

About (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide (PubChem CID 108841409) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide
PubChem CID108841409
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide
SMILESN#C/C(=C/NCc1cccnc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16N4O3/c19-7-15(11-21-9-14-2-1-5-20-8-14)18(23)22-10-13-3-4-16-17(6-13)25-12-24-16/h1-6,8,11,21H,9-10,12H2,(H,22,23)/b15-11-
InChIKeyVGOZBIFRCUAFBM-PTNGSMBKSA-N
XLogP1.62
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841488
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108841696
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
CID 108841544
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108841387
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108841508
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837591
(E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide
CID 7459698
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108841706
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827303
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837522
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108841413

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide (CID 108841409) is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide is N#C/C(=C/NCc1cccnc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide?
The InChIKey is VGOZBIFRCUAFBM-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H16N4O3/c19-7-15(11-21-9-14-2-1-5-20-8-14)18(23)22-10-13-3-4-16-17(6-13)25-12-24-16/h1-6,8,11,21H,9-10,12H2,(H,22,23)/b15-11-.
What are the key properties of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide?
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide has a molecular weight of 336.35 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide is sourced from PubChem (CID 108841409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).