2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide

C21H34IN5O — CID 110959918

IUPAC2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC1CCCCC1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H33N5O.HI/c1-22-21(23-16-20(27)24-19-10-6-3-7-11-19)26-14-12-25(13-15-26)17-18-8-4-2-5-9-18;/h2,4-5,8-9,19H,3,6-7,10-17H2,1H3,(H,22,23)(H,24,27);1H
InChIKeyZBPFFAFOJROLIE-UHFFFAOYSA-N
MW499.44 g/mol
LogP2.45
Rot. Bonds5

About 2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide

2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide (PubChem CID 110959918) has the molecular formula C21H34IN5O and a molecular weight of 499.44 g/mol. Its IUPAC name is 2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
PubChem CID110959918
Molecular FormulaC21H34IN5O
Molecular Weight499.44 g/mol
Exact Mass499.18
IUPAC Name2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC1CCCCC1)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C21H33N5O.HI/c1-22-21(23-16-20(27)24-19-10-6-3-7-11-19)26-14-12-25(13-15-26)17-18-8-4-2-5-9-18;/h2,4-5,8-9,19H,3,6-7,10-17H2,1H3,(H,22,23)(H,24,27);1H
InChIKeyZBPFFAFOJROLIE-UHFFFAOYSA-N
XLogP2.45
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119131285
3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110959804
N-cyclohexyl-2-[[C-(2,3-dihydroindol-1-yl)-N-methylcarbonimidoyl]amino]acetamide
CID 110984132
N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110959957
N-[2-(cyclohexylamino)-2-oxoethyl]-2-phenylacetamide
CID 51160966
2-[[C-(4-acetylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclopropylacetamide
CID 119115989
4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 110959674
2-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 110986260
(2S)-2-(4-benzylpiperazin-1-yl)-N-cyclohexylpropanamide
CID 51613241
N-cyclohexyl-2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111375534
4-benzyl-N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperazine-1-carboximidamide;hydroiodide
CID 110959714
4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 110959433

Frequently Asked Questions

What is the IUPAC name of 2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide?
The IUPAC name of 2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide (CID 110959918) is 2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide.
What is the SMILES notation for 2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide?
The canonical SMILES for 2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide is C/N=C(\NCC(=O)NC1CCCCC1)N1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide?
The InChIKey is ZBPFFAFOJROLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.HI/c1-22-21(23-16-20(27)24-19-10-6-3-7-11-19)26-14-12-25(13-15-26)17-18-8-4-2-5-9-18;/h2,4-5,8-9,19H,3,6-7,10-17H2,1H3,(H,22,23)(H,24,27);1H.
What are the key properties of 2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide?
2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-cyclohexylacetamide;hydroiodide is sourced from PubChem (CID 110959918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).