2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C16H32IN7 — CID 111904552

IUPAC2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCCN1CCCN(C)CC1.I
InChIInChI=1S/C16H31N7.HI/c1-17-16(18-6-3-11-23-12-4-7-20-23)19-8-13-22-10-5-9-21(2)14-15-22;/h4,7,12H,3,5-6,8-11,13-15H2,1-2H3,(H2,17,18,19);1H
InChIKeyAMNZDIKFUWNREU-UHFFFAOYSA-N
MW449.39 g/mol
LogP0.69
Rot. Bonds7

About 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111904552) has the molecular formula C16H32IN7 and a molecular weight of 449.39 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111904552
Molecular FormulaC16H32IN7
Molecular Weight449.39 g/mol
Exact Mass449.18
IUPAC Name2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCCN1CCCN(C)CC1.I
InChIInChI=1S/C16H31N7.HI/c1-17-16(18-6-3-11-23-12-4-7-20-23)19-8-13-22-10-5-9-21(2)14-15-22;/h4,7,12H,3,5-6,8-11,13-15H2,1-2H3,(H2,17,18,19);1H
InChIKeyAMNZDIKFUWNREU-UHFFFAOYSA-N
XLogP0.69
TPSA60.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905379
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905088
1-butyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111152014
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904654
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111388052
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine
CID 111130294
1-(3-ethoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111222136
2-methyl-1-(2-methylsulfonylethyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906128
1-(3-butoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111238908
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628987
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 110976413
1-[3-(dimethylamino)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905804

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111904552) is 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCCN1CCCN(C)CC1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is AMNZDIKFUWNREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N7.HI/c1-17-16(18-6-3-11-23-12-4-7-20-23)19-8-13-22-10-5-9-21(2)14-15-22;/h4,7,12H,3,5-6,8-11,13-15H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 449.39 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111904552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).