2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide

C23H29ClN4O2+2 — CID 7407815

IUPAC2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide
SMILESCOc1ccccc1/C=C/C=N\NC(=O)C[NH+]1CC[NH+](Cc2ccccc2Cl)CC1
InChIInChI=1S/C23H27ClN4O2/c1-30-22-11-5-3-7-19(22)9-6-12-25-26-23(29)18-28-15-13-27(14-16-28)17-20-8-2-4-10-21(20)24/h2-12H,13-18H2,1H3,(H,26,29)/p+2/b9-6+,25-12-
InChIKeyWEYIRIOKMYHINH-WKNZXEKLSA-P
MW428.96 g/mol
LogP0.45
Rot. Bonds8

About 2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide

2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide (PubChem CID 7407815) has the molecular formula C23H29ClN4O2+2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide
PubChem CID7407815
Molecular FormulaC23H29ClN4O2+2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide
SMILESCOc1ccccc1/C=C/C=N\NC(=O)C[NH+]1CC[NH+](Cc2ccccc2Cl)CC1
InChIInChI=1S/C23H27ClN4O2/c1-30-22-11-5-3-7-19(22)9-6-12-25-26-23(29)18-28-15-13-27(14-16-28)17-20-8-2-4-10-21(20)24/h2-12H,13-18H2,1H3,(H,26,29)/p+2/b9-6+,25-12-
InChIKeyWEYIRIOKMYHINH-WKNZXEKLSA-P
XLogP0.45
TPSA59.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide
CID 7460846
4-chloro-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]benzamide
CID 6899373
2-(4-cyanophenoxy)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide
CID 6823301
N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 9122697
[3-(2-methoxyphenyl)prop-2-enylideneamino]thiourea
CID 57221575
N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9466068
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8795376
N-[[(Z)-3-(2-chlorophenyl)prop-2-enylidene]amino]-2-(4-phenylphenoxy)acetamide
CID 129437635
1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755120
1-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-methylthiourea
CID 9071920
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide
CID 3784739
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide
CID 6886273

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide?
The IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide (CID 7407815) is 2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide is COc1ccccc1/C=C/C=N\NC(=O)C[NH+]1CC[NH+](Cc2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide?
The InChIKey is WEYIRIOKMYHINH-WKNZXEKLSA-P. The full InChI is InChI=1S/C23H27ClN4O2/c1-30-22-11-5-3-7-19(22)9-6-12-25-26-23(29)18-28-15-13-27(14-16-28)17-20-8-2-4-10-21(20)24/h2-12H,13-18H2,1H3,(H,26,29)/p+2/b9-6+,25-12-.
What are the key properties of 2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide?
2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide has a molecular weight of 428.96 g/mol, XLogP of 0.45, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]acetamide is sourced from PubChem (CID 7407815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).