(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide

C16H25N5O — CID 108863861

IUPAC(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
SMILESC=CCN(/C=C(/C#N)C(=O)NCCN1CCNCC1)CC=C
InChIInChI=1S/C16H25N5O/c1-3-8-21(9-4-2)14-15(13-17)16(22)19-7-12-20-10-5-18-6-11-20/h3-4,14,18H,1-2,5-12H2,(H,19,22)/b15-14-
InChIKeyVTRZVHFJPONTGI-PFONDFGASA-N
MW303.41 g/mol
LogP0.09
Rot. Bonds9

About (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide

(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide (PubChem CID 108863861) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
PubChem CID108863861
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
SMILESC=CCN(/C=C(/C#N)C(=O)NCCN1CCNCC1)CC=C
InChIInChI=1S/C16H25N5O/c1-3-8-21(9-4-2)14-15(13-17)16(22)19-7-12-20-10-5-18-6-11-20/h3-4,14,18H,1-2,5-12H2,(H,19,22)/b15-14-
InChIKeyVTRZVHFJPONTGI-PFONDFGASA-N
XLogP0.09
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-cyano-3-(dibutylamino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863981
(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864059
(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-(propan-2-ylamino)prop-2-enamide
CID 108863691
(Z)-2-cyano-3-morpholin-4-yl-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863767
(Z)-2-cyano-3-(2-methoxyethylamino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863711
(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863983
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864175
(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-(3-propan-2-yloxypropylamino)prop-2-enamide
CID 108863993
(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864173
(Z)-2-cyano-3-(4-methoxyanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863685
methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate
CID 108864051
(Z)-2-cyano-3-(2,4-dichloroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863687

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide (CID 108863861) is (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide is C=CCN(/C=C(/C#N)C(=O)NCCN1CCNCC1)CC=C.
What is the InChIKey of (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The InChIKey is VTRZVHFJPONTGI-PFONDFGASA-N. The full InChI is InChI=1S/C16H25N5O/c1-3-8-21(9-4-2)14-15(13-17)16(22)19-7-12-20-10-5-18-6-11-20/h3-4,14,18H,1-2,5-12H2,(H,19,22)/b15-14-.
What are the key properties of (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide?
(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide has a molecular weight of 303.41 g/mol, XLogP of 0.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide is sourced from PubChem (CID 108863861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).