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

C14H17Cl2N3O — CID 3403410

IUPAC3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCN1CCN(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H17Cl2N3O/c1-18-6-8-19(9-7-18)17-14(20)5-3-11-2-4-12(15)13(16)10-11/h2-5,10H,6-9H2,1H3,(H,17,20)
InChIKeySJCAGBAAIUHGJB-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.29
Rot. Bonds3

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

3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide (PubChem CID 3403410) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
PubChem CID3403410
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCN1CCN(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H17Cl2N3O/c1-18-6-8-19(9-7-18)17-14(20)5-3-11-2-4-12(15)13(16)10-11/h2-5,10H,6-9H2,1H3,(H,17,20)
InChIKeySJCAGBAAIUHGJB-UHFFFAOYSA-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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Related Compounds

(E)-3-(3-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9204749
(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205098
(E)-3-(4-ethylphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205820
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205811
(E)-3-(2,3-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205447
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205539
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 896104
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-piperidin-1-ylprop-2-enamide
CID 9271811
3-(3,4-dichlorophenyl)-N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]prop-2-enamide
CID 72687144
(E)-N-[(1R)-1-cyclopropylethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 9478763
3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide
CID 1221544
(E)-N-(4-methylpiperazin-1-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9205614

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide (CID 3403410) is 3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide is CN1CCN(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The InChIKey is SJCAGBAAIUHGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-18-6-8-19(9-7-18)17-14(20)5-3-11-2-4-12(15)13(16)10-11/h2-5,10H,6-9H2,1H3,(H,17,20).
What are the key properties of 3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
3-(3,4-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 3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 3403410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).