(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide

C16H18N4O — CID 108837383

IUPAC(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESC=CCN(/C=C(/C#N)C(=O)NCc1cccnc1)CC=C
InChIInChI=1S/C16H18N4O/c1-3-8-20(9-4-2)13-15(10-17)16(21)19-12-14-6-5-7-18-11-14/h3-7,11,13H,1-2,8-9,12H2,(H,19,21)/b15-13-
InChIKeyHYCDJGYHZQWNKC-SQFISAMPSA-N
MW282.35 g/mol
LogP1.78
Rot. Bonds8

About (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide

(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 108837383) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID108837383
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESC=CCN(/C=C(/C#N)C(=O)NCc1cccnc1)CC=C
InChIInChI=1S/C16H18N4O/c1-3-8-20(9-4-2)13-15(10-17)16(21)19-12-14-6-5-7-18-11-14/h3-7,11,13H,1-2,8-9,12H2,(H,19,21)/b15-13-
InChIKeyHYCDJGYHZQWNKC-SQFISAMPSA-N
XLogP1.78
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837338
(Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837436
(Z)-2-cyano-3-(4-fluoroanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837358
(Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837414
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 17373391
(Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837382
(E)-2-cyano-3-(furan-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40527924
(Z)-2-cyano-3-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837477
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837522
(E)-2-cyano-3-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 82108739
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837495
(Z)-N-benzyl-2-cyano-3-(dibenzylamino)prop-2-enamide
CID 108842244

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 108837383) is (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide is C=CCN(/C=C(/C#N)C(=O)NCc1cccnc1)CC=C.
What is the InChIKey of (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is HYCDJGYHZQWNKC-SQFISAMPSA-N. The full InChI is InChI=1S/C16H18N4O/c1-3-8-20(9-4-2)13-15(10-17)16(21)19-12-14-6-5-7-18-11-14/h3-7,11,13H,1-2,8-9,12H2,(H,19,21)/b15-13-.
What are the key properties of (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide?
(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 282.35 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108837383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).