4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C22H38IN5 — CID 110960598

IUPAC4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCCN1CCC(CN/C(=N\C)N2CCN(Cc3ccccc3)CC2)CC1.I
InChIInChI=1S/C22H37N5.HI/c1-3-11-25-12-9-20(10-13-25)18-24-22(23-2)27-16-14-26(15-17-27)19-21-7-5-4-6-8-21;/h4-8,20H,3,9-19H2,1-2H3,(H,23,24);1H
InChIKeyICOIBOHHIQNRJA-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.12
Rot. Bonds6

About 4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110960598) has the molecular formula C22H38IN5 and a molecular weight of 499.49 g/mol. Its IUPAC name is 4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID110960598
Molecular FormulaC22H38IN5
Molecular Weight499.49 g/mol
Exact Mass499.22
IUPAC Name4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCCN1CCC(CN/C(=N\C)N2CCN(Cc3ccccc3)CC2)CC1.I
InChIInChI=1S/C22H37N5.HI/c1-3-11-25-12-9-20(10-13-25)18-24-22(23-2)27-16-14-26(15-17-27)19-21-7-5-4-6-8-21;/h4-8,20H,3,9-19H2,1-2H3,(H,23,24);1H
InChIKeyICOIBOHHIQNRJA-UHFFFAOYSA-N
XLogP3.12
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.12
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

N'-methyl-4-phenoxy-N-[(1-propylpiperidin-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426317
4-(2-hydroxyphenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 111186368
N'-methyl-3-phenyl-N-[(1-propylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723824
4-benzyl-N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959635
4-benzyl-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 110959963
4-benzyl-N'-methyl-N-[(4-methylmorpholin-2-yl)methyl]piperazine-1-carboximidamide
CID 110959927
4-benzyl-N-(2-ethoxyethyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110960562
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111869208
4-(2-hydroxyphenyl)-N'-methyl-N-[(1-propylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111185858
4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 110959674
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111959165
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 109450801

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 110960598) is 4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCCN1CCC(CN/C(=N\C)N2CCN(Cc3ccccc3)CC2)CC1.I.
What is the InChIKey of 4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ICOIBOHHIQNRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5.HI/c1-3-11-25-12-9-20(10-13-25)18-24-22(23-2)27-16-14-26(15-17-27)19-21-7-5-4-6-8-21;/h4-8,20H,3,9-19H2,1-2H3,(H,23,24);1H.
What are the key properties of 4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 499.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110960598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).