4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

C24H40IN5O — CID 110964100

IUPAC4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN(C)C1CCCCC1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C24H39N5O.HI/c1-4-25-24(29-16-14-28(15-17-29)20(2)30)26-18-21-10-8-9-11-22(21)19-27(3)23-12-6-5-7-13-23;/h8-11,23H,4-7,12-19H2,1-3H3,(H,25,26);1H
InChIKeyARHWOQHDEWMNEN-UHFFFAOYSA-N
MW541.52 g/mol
LogP3.70
Rot. Bonds6

About 4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide

4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110964100) has the molecular formula C24H40IN5O and a molecular weight of 541.52 g/mol. Its IUPAC name is 4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110964100
Molecular FormulaC24H40IN5O
Molecular Weight541.52 g/mol
Exact Mass541.23
IUPAC Name4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN(C)C1CCCCC1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C24H39N5O.HI/c1-4-25-24(29-16-14-28(15-17-29)20(2)30)26-18-21-10-8-9-11-22(21)19-27(3)23-12-6-5-7-13-23;/h8-11,23H,4-7,12-19H2,1-3H3,(H,25,26);1H
InChIKeyARHWOQHDEWMNEN-UHFFFAOYSA-N
XLogP3.70
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
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

4-acetyl-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962434
2-[[N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364653
N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956588
4-acetyl-N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963854
4-acetyl-N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylpiperazine-1-carboximidamide
CID 110963881
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-methylpiperidine-1-carboximidamide
CID 111145326
N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302064
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963260
methyl 1-[N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252888
N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111077954
ethyl 1-[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157332

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide (CID 110964100) is 4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1CN(C)C1CCCCC1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is ARHWOQHDEWMNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O.HI/c1-4-25-24(29-16-14-28(15-17-29)20(2)30)26-18-21-10-8-9-11-22(21)19-27(3)23-12-6-5-7-13-23;/h8-11,23H,4-7,12-19H2,1-3H3,(H,25,26);1H.
What are the key properties of 4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide?
4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 541.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110964100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).