(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C16H21N5O — CID 108837495

IUPAC(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCCN1CCN(/C=C(/C#N)C(=O)NCc2cccnc2)CC1
InChIInChI=1S/C16H21N5O/c1-2-20-6-8-21(9-7-20)13-15(10-17)16(22)19-12-14-4-3-5-18-11-14/h3-5,11,13H,2,6-9,12H2,1H3,(H,19,22)/b15-13-
InChIKeyYSAYVFXGPRSVCH-SQFISAMPSA-N
MW299.38 g/mol
LogP0.74
Rot. Bonds5

About (Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 108837495) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID108837495
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCCN1CCN(/C=C(/C#N)C(=O)NCc2cccnc2)CC1
InChIInChI=1S/C16H21N5O/c1-2-20-6-8-21(9-7-20)13-15(10-17)16(22)19-12-14-4-3-5-18-11-14/h3-5,11,13H,2,6-9,12H2,1H3,(H,19,22)/b15-13-
InChIKeyYSAYVFXGPRSVCH-SQFISAMPSA-N
XLogP0.74
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837414
(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837301
(Z)-3-(4-acetylpiperazin-1-yl)-N-benzyl-2-cyanoprop-2-enamide
CID 108842155
N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 7087530
(Z)-3-[benzyl(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837436
(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837338
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 47086152
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837388
(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837383
(Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837326
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837522
(Z)-2-cyano-3-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837477

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 108837495) is (Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is CCN1CCN(/C=C(/C#N)C(=O)NCc2cccnc2)CC1.
What is the InChIKey of (Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is YSAYVFXGPRSVCH-SQFISAMPSA-N. The full InChI is InChI=1S/C16H21N5O/c1-2-20-6-8-21(9-7-20)13-15(10-17)16(22)19-12-14-4-3-5-18-11-14/h3-5,11,13H,2,6-9,12H2,1H3,(H,19,22)/b15-13-.
What are the key properties of (Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 299.38 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108837495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).