N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide

C22H25ClN3O2+ — CID 9020805

IUPACN-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
SMILESCc1cccc(/C=C/C(=O)N2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)c1
InChIInChI=1S/C22H24ClN3O2/c1-17-5-4-6-18(15-17)9-10-22(28)26-13-11-25(12-14-26)16-21(27)24-20-8-3-2-7-19(20)23/h2-10,15H,11-14,16H2,1H3,(H,24,27)/p+1/b10-9+
InChIKeyRRDIMCGQWGLFCT-MDZDMXLPSA-O
MW398.91 g/mol
LogP2.03
Rot. Bonds5

About N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide

N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9020805) has the molecular formula C22H25ClN3O2+ and a molecular weight of 398.91 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9020805
Molecular FormulaC22H25ClN3O2+
Molecular Weight398.91 g/mol
Exact Mass398.16
IUPAC NameN-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
SMILESCc1cccc(/C=C/C(=O)N2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)c1
InChIInChI=1S/C22H24ClN3O2/c1-17-5-4-6-18(15-17)9-10-22(28)26-13-11-25(12-14-26)16-21(27)24-20-8-3-2-7-19(20)23/h2-10,15H,11-14,16H2,1H3,(H,24,27)/p+1/b10-9+
InChIKeyRRDIMCGQWGLFCT-MDZDMXLPSA-O
XLogP2.03
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylphenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 9022461
N-(2-ethylphenyl)-2-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9022442
N-(2-ethylphenyl)-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9022374
N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9020657
N-(2-chlorophenyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9020631
2-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 9033863
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9434244
2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
CID 9020685
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022344
(E)-3-(3-methylphenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9181591
N-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9372163
N-(2-chlorophenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26574940

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide (CID 9020805) is N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide is Cc1cccc(/C=C/C(=O)N2CC[NH+](CC(=O)Nc3ccccc3Cl)CC2)c1.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is RRDIMCGQWGLFCT-MDZDMXLPSA-O. The full InChI is InChI=1S/C22H24ClN3O2/c1-17-5-4-6-18(15-17)9-10-22(28)26-13-11-25(12-14-26)16-21(27)24-20-8-3-2-7-19(20)23/h2-10,15H,11-14,16H2,1H3,(H,24,27)/p+1/b10-9+.
What are the key properties of N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide?
N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 398.91 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9020805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).