(E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide

C21H22ClN3O2 — CID 26157792

IUPAC(E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
SMILESCN1CCN(C(=O)c2cccc(NC(=O)/C=C/c3ccccc3Cl)c2)CC1
InChIInChI=1S/C21H22ClN3O2/c1-24-11-13-25(14-12-24)21(27)17-6-4-7-18(15-17)23-20(26)10-9-16-5-2-3-8-19(16)22/h2-10,15H,11-14H2,1H3,(H,23,26)/b10-9+
InChIKeyNRYCJKUMGQYJMO-MDZDMXLPSA-N
MW383.88 g/mol
LogP3.38
Rot. Bonds4

About (E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide (PubChem CID 26157792) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
PubChem CID26157792
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name(E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
SMILESCN1CCN(C(=O)c2cccc(NC(=O)/C=C/c3ccccc3Cl)c2)CC1
InChIInChI=1S/C21H22ClN3O2/c1-24-11-13-25(14-12-24)21(27)17-6-4-7-18(15-17)23-20(26)10-9-16-5-2-3-8-19(16)22/h2-10,15H,11-14H2,1H3,(H,23,26)/b10-9+
InChIKeyNRYCJKUMGQYJMO-MDZDMXLPSA-N
XLogP3.38
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.38
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-(2-chlorophenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 26158644
(E)-3-(2-chlorophenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 108763700
2-chloro-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26157840
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 26159911
3-(2-chlorophenyl)-N-(3-chlorophenyl)prop-2-enamide
CID 692536
3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 26158318
3-(2-chlorophenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 692605
(E)-3-(2-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enamide
CID 122299086
(Z)-3-(2-chlorophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 2169951
3-methyl-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26157849
(E)-3-(2-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 966048
2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26158103

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide (CID 26157792) is (E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide is CN1CCN(C(=O)c2cccc(NC(=O)/C=C/c3ccccc3Cl)c2)CC1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide?
The InChIKey is NRYCJKUMGQYJMO-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-24-11-13-25(14-12-24)21(27)17-6-4-7-18(15-17)23-20(26)10-9-16-5-2-3-8-19(16)22/h2-10,15H,11-14H2,1H3,(H,23,26)/b10-9+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide has a molecular weight of 383.88 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 26157792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).