(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide

C17H32N6O — CID 108863983

IUPAC(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide
SMILESCCN(CC)CCCN/C=C(/C#N)C(=O)NCCN1CCNCC1
InChIInChI=1S/C17H32N6O/c1-3-22(4-2)10-5-6-20-15-16(14-18)17(24)21-9-13-23-11-7-19-8-12-23/h15,19-20H,3-13H2,1-2H3,(H,21,24)/b16-15-
InChIKeyIREHKSLFYVNZLL-NXVVXOECSA-N
MW336.48 g/mol
LogP-0.26
Rot. Bonds11

About (Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide

(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide (PubChem CID 108863983) has the molecular formula C17H32N6O and a molecular weight of 336.48 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide
PubChem CID108863983
Molecular FormulaC17H32N6O
Molecular Weight336.48 g/mol
Exact Mass336.26
IUPAC Name(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide
SMILESCCN(CC)CCCN/C=C(/C#N)C(=O)NCCN1CCNCC1
InChIInChI=1S/C17H32N6O/c1-3-22(4-2)10-5-6-20-15-16(14-18)17(24)21-9-13-23-11-7-19-8-12-23/h15,19-20H,3-13H2,1-2H3,(H,21,24)/b16-15-
InChIKeyIREHKSLFYVNZLL-NXVVXOECSA-N
XLogP-0.26
TPSA83.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(diethylamino)propylamino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863067
(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-(3-propan-2-yloxypropylamino)prop-2-enamide
CID 108863993
(Z)-2-cyano-3-(2-methoxyethylamino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863711
(Z)-2-cyano-3-(dibutylamino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863981
(Z)-2-cyano-N-(2-piperazin-1-ylethyl)-3-(propan-2-ylamino)prop-2-enamide
CID 108863691
4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid
CID 108845968
(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108864059
6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845222
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(pentylamino)prop-2-enamide
CID 108863041
methyl 4-[[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]methyl]benzoate
CID 108864271
methyl 4-[[(Z)-2-cyano-3-oxo-3-(2-piperazin-1-ylethylamino)prop-1-enyl]amino]benzoate
CID 108864051
(Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-(2-piperazin-1-ylethylamino)prop-2-enamide
CID 108838883

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide (CID 108863983) is (Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide is CCN(CC)CCCN/C=C(/C#N)C(=O)NCCN1CCNCC1.
What is the InChIKey of (Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide?
The InChIKey is IREHKSLFYVNZLL-NXVVXOECSA-N. The full InChI is InChI=1S/C17H32N6O/c1-3-22(4-2)10-5-6-20-15-16(14-18)17(24)21-9-13-23-11-7-19-8-12-23/h15,19-20H,3-13H2,1-2H3,(H,21,24)/b16-15-.
What are the key properties of (Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide?
(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide has a molecular weight of 336.48 g/mol, XLogP of -0.26, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide is sourced from PubChem (CID 108863983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).