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

C14H18ClN3O — CID 6113154

IUPAC(E)-3-(3-chlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCN1CCN(NC(=O)/C=C/c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H18ClN3O/c1-17-7-9-18(10-8-17)16-14(19)6-5-12-3-2-4-13(15)11-12/h2-6,11H,7-10H2,1H3,(H,16,19)/b6-5+
InChIKeyZOOLVQGWPBYVQT-AATRIKPKSA-N
MW279.77 g/mol
LogP1.63
Rot. Bonds3

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

(E)-3-(3-chlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide (PubChem CID 6113154) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
PubChem CID6113154
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name(E)-3-(3-chlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCN1CCN(NC(=O)/C=C/c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H18ClN3O/c1-17-7-9-18(10-8-17)16-14(19)6-5-12-3-2-4-13(15)11-12/h2-6,11H,7-10H2,1H3,(H,16,19)/b6-5+
InChIKeyZOOLVQGWPBYVQT-AATRIKPKSA-N
XLogP1.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 51.63
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

3-(4-Chloro-phenyl)-1-(4-methyl-piperazin-1-yl)-propenone
CID 809660
1-[3-(4-Chlorophenyl)acryloyl]-4-methylpiperazine
CID 2053897
(2E)-3-(4-methylphenyl)-N-(4-methylpiperazinyl)prop-2-enamide
CID 5851898
(2E)-3-(3-chlorophenyl)-1-(4-ethylpiperazinyl)prop-2-en-1-one
CID 6025708
(2E)-3-(3-chlorophenyl)-1-(4-methylpiperazinyl)prop-2-en-1-one
CID 6027881
3-chloro-N-(4-methylpiperazin-1-yl)benzamide
CID 4079902
3-(4-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 3368125
3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 4338785
(E)-3-(4-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 5805776
(2E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazinyl)prop-2-enamide
CID 6073770
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
CID 7028624
(E)-3-(3-chloro-4-fluorophenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9180247

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide (CID 6113154) is (E)-3-(3-chlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide is CN1CCN(NC(=O)/C=C/c2cccc(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The InChIKey is ZOOLVQGWPBYVQT-AATRIKPKSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-17-7-9-18(10-8-17)16-14(19)6-5-12-3-2-4-13(15)11-12/h2-6,11H,7-10H2,1H3,(H,16,19)/b6-5+.
What are the key properties of (E)-3-(3-chlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
(E)-3-(3-chlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide has a molecular weight of 279.77 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 6113154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).