4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide

C20H34IN7O — CID 110962732

IUPAC4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N1CCN(C)CC1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C20H33N7O.HI/c1-4-21-20(27-14-12-25(13-15-27)17(2)28)23-16-18-6-5-7-22-19(18)26-10-8-24(3)9-11-26;/h5-7H,4,8-16H2,1-3H3,(H,21,23);1H
InChIKeyMSNOOUJVAGDFJK-UHFFFAOYSA-N
MW515.44 g/mol
LogP1.08
Rot. Bonds4

About 4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide

4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110962732) has the molecular formula C20H34IN7O and a molecular weight of 515.44 g/mol. Its IUPAC name is 4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110962732
Molecular FormulaC20H34IN7O
Molecular Weight515.44 g/mol
Exact Mass515.19
IUPAC Name4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N1CCN(C)CC1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C20H33N7O.HI/c1-4-21-20(27-14-12-25(13-15-27)17(2)28)23-16-18-6-5-7-22-19(18)26-10-8-24(3)9-11-26;/h5-7H,4,8-16H2,1-3H3,(H,21,23);1H
InChIKeyMSNOOUJVAGDFJK-UHFFFAOYSA-N
XLogP1.08
TPSA67.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-4-(2-hydroxyphenyl)-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111186095
4-acetyl-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962304
4-acetyl-N-ethyl-N'-[(2-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962600
ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163111
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980600
4-acetyl-N'-[(2-butoxy-3-pyridinyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962602
ethyl 4-[N'-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163112
N-ethyl-4-(4-fluorophenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111165947
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110980601
N-ethyl-4-methyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111211434
N-ethyl-4-(4-methoxyphenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111242929
N-ethyl-4-(2-methoxyphenyl)-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133868

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 110962732) is 4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccnc1N1CCN(C)CC1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is MSNOOUJVAGDFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O.HI/c1-4-21-20(27-14-12-25(13-15-27)17(2)28)23-16-18-6-5-7-22-19(18)26-10-8-24(3)9-11-26;/h5-7H,4,8-16H2,1-3H3,(H,21,23);1H.
What are the key properties of 4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110962732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).