(E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide

C14H17Cl2N3O — CID 9205447

IUPAC(E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCN1CCN(NC(=O)/C=C/c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C14H17Cl2N3O/c1-18-7-9-19(10-8-18)17-13(20)6-5-11-3-2-4-12(15)14(11)16/h2-6H,7-10H2,1H3,(H,17,20)/b6-5+
InChIKeyZIRUQUQUHUGEDN-AATRIKPKSA-N
MW314.22 g/mol
LogP2.29
Rot. Bonds3

About (E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide

(E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide (PubChem CID 9205447) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
PubChem CID9205447
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name(E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCN1CCN(NC(=O)/C=C/c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C14H17Cl2N3O/c1-18-7-9-19(10-8-18)17-13(20)6-5-11-3-2-4-12(15)14(11)16/h2-6H,7-10H2,1H3,(H,17,20)/b6-5+
InChIKeyZIRUQUQUHUGEDN-AATRIKPKSA-N
XLogP2.29
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide (CID 9205447) is (E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide is CN1CCN(NC(=O)/C=C/c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The InChIKey is ZIRUQUQUHUGEDN-AATRIKPKSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-18-7-9-19(10-8-18)17-13(20)6-5-11-3-2-4-12(15)14(11)16/h2-6H,7-10H2,1H3,(H,17,20)/b6-5+.
What are the key properties of (E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
(E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide has a molecular weight of 314.22 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 9205447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).