(Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide

C11H17ClN4O — CID 108854478

IUPAC(Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCN1CCN(/C=C(/C#N)C(=O)NCCCl)CC1
InChIInChI=1S/C11H17ClN4O/c1-15-4-6-16(7-5-15)9-10(8-13)11(17)14-3-2-12/h9H,2-7H2,1H3,(H,14,17)/b10-9-
InChIKeyBDMPVRCCJBIRFW-KTKRTIGZSA-N
MW256.74 g/mol
LogP-0.00
Rot. Bonds4

About (Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide

(Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide (PubChem CID 108854478) has the molecular formula C11H17ClN4O and a molecular weight of 256.74 g/mol. Its IUPAC name is (Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
PubChem CID108854478
Molecular FormulaC11H17ClN4O
Molecular Weight256.74 g/mol
Exact Mass256.11
IUPAC Name(Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCN1CCN(/C=C(/C#N)C(=O)NCCCl)CC1
InChIInChI=1S/C11H17ClN4O/c1-15-4-6-16(7-5-15)9-10(8-13)11(17)14-3-2-12/h9H,2-7H2,1H3,(H,14,17)/b10-9-
InChIKeyBDMPVRCCJBIRFW-KTKRTIGZSA-N
XLogP-0.00
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide (CID 108854478) is (Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide is CN1CCN(/C=C(/C#N)C(=O)NCCCl)CC1.
What is the InChIKey of (Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide?
The InChIKey is BDMPVRCCJBIRFW-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H17ClN4O/c1-15-4-6-16(7-5-15)9-10(8-13)11(17)14-3-2-12/h9H,2-7H2,1H3,(H,14,17)/b10-9-.
What are the key properties of (Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide?
(Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide has a molecular weight of 256.74 g/mol, XLogP of -0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloroethyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 108854478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).