(E,2E)-N-(2-chlorophenyl)-2-(1-methyl-4-prop-2-enoylpiperazin-2-ylidene)hex-3-enamide

C20H24ClN3O2 — CID 177231753

IUPAC(E,2E)-N-(2-chlorophenyl)-2-(1-methyl-4-prop-2-enoylpiperazin-2-ylidene)hex-3-enamide
SMILESC=CC(=O)N1CCN(C)/C(=C(\C=C\CC)C(=O)Nc2ccccc2Cl)C1
InChIInChI=1S/C20H24ClN3O2/c1-4-6-9-15(20(26)22-17-11-8-7-10-16(17)21)18-14-24(19(25)5-2)13-12-23(18)3/h5-11H,2,4,12-14H2,1,3H3,(H,22,26)/b9-6+,18-15+
InChIKeySARMNEWGIIVRCT-BXQOHEGGSA-N
MW373.88 g/mol
LogP3.46
Rot. Bonds5

About (E,2E)-N-(2-chlorophenyl)-2-(1-methyl-4-prop-2-enoylpiperazin-2-ylidene)hex-3-enamide

(E,2E)-N-(2-chlorophenyl)-2-(1-methyl-4-prop-2-enoylpiperazin-2-ylidene)hex-3-enamide (PubChem CID 177231753) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is (E,2E)-N-(2-chlorophenyl)-2-(1-methyl-4-prop-2-enoylpiperazin-2-ylidene)hex-3-enamide.

Molecular Properties

Compound Name(E,2E)-N-(2-chlorophenyl)-2-(1-methyl-4-prop-2-enoylpiperazin-2-ylidene)hex-3-enamide
PubChem CID177231753
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name(E,2E)-N-(2-chlorophenyl)-2-(1-methyl-4-prop-2-enoylpiperazin-2-ylidene)hex-3-enamide
SMILESC=CC(=O)N1CCN(C)/C(=C(\C=C\CC)C(=O)Nc2ccccc2Cl)C1
InChIInChI=1S/C20H24ClN3O2/c1-4-6-9-15(20(26)22-17-11-8-7-10-16(17)21)18-14-24(19(25)5-2)13-12-23(18)3/h5-11H,2,4,12-14H2,1,3H3,(H,22,26)/b9-6+,18-15+
InChIKeySARMNEWGIIVRCT-BXQOHEGGSA-N
XLogP3.46
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.46
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

ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108500387
(Z)-N-(2-chlorophenyl)-2-[2-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-2-enamide
CID 177230369
2-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-2-oxoacetamide
CID 44892193
N'-(2-chlorophenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 2291374
1-(2-chlorophenyl)-3-prop-2-enylurea
CID 4277664
ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 46631043
N-(2-chlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902668
4-(4-acetylpiperazin-1-yl)-N-(2-chlorophenyl)-4-oxobutanamide
CID 9032040
N-(2-chlorophenyl)-7-[(E)-4-(dimethylamino)-4-methylpent-2-enoyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-carboxamide
CID 177231589
N-(2-chlorophenyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 44754338
2-(2-oxo-4-prop-2-enoylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 172888877
2-chloro-6-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 64694948

Frequently Asked Questions

What is the IUPAC name of (E,2E)-N-(2-chlorophenyl)-2-(1-methyl-4-prop-2-enoylpiperazin-2-ylidene)hex-3-enamide?
The IUPAC name of (E,2E)-N-(2-chlorophenyl)-2-(1-methyl-4-prop-2-enoylpiperazin-2-ylidene)hex-3-enamide (CID 177231753) is (E,2E)-N-(2-chlorophenyl)-2-(1-methyl-4-prop-2-enoylpiperazin-2-ylidene)hex-3-enamide.
What is the SMILES notation for (E,2E)-N-(2-chlorophenyl)-2-(1-methyl-4-prop-2-enoylpiperazin-2-ylidene)hex-3-enamide?
The canonical SMILES for (E,2E)-N-(2-chlorophenyl)-2-(1-methyl-4-prop-2-enoylpiperazin-2-ylidene)hex-3-enamide is C=CC(=O)N1CCN(C)/C(=C(\C=C\CC)C(=O)Nc2ccccc2Cl)C1.
What is the InChIKey of (E,2E)-N-(2-chlorophenyl)-2-(1-methyl-4-prop-2-enoylpiperazin-2-ylidene)hex-3-enamide?
The InChIKey is SARMNEWGIIVRCT-BXQOHEGGSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-4-6-9-15(20(26)22-17-11-8-7-10-16(17)21)18-14-24(19(25)5-2)13-12-23(18)3/h5-11H,2,4,12-14H2,1,3H3,(H,22,26)/b9-6+,18-15+.
What are the key properties of (E,2E)-N-(2-chlorophenyl)-2-(1-methyl-4-prop-2-enoylpiperazin-2-ylidene)hex-3-enamide?
(E,2E)-N-(2-chlorophenyl)-2-(1-methyl-4-prop-2-enoylpiperazin-2-ylidene)hex-3-enamide has a molecular weight of 373.88 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-N-(2-chlorophenyl)-2-(1-methyl-4-prop-2-enoylpiperazin-2-ylidene)hex-3-enamide is sourced from PubChem (CID 177231753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).