2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide

C15H32IN5 — CID 111091675

IUPAC2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCN1CCCN(CCCN/C(N)=N/CC2CCC2)CC1.I
InChIInChI=1S/C15H31N5.HI/c1-19-8-4-10-20(12-11-19)9-3-7-17-15(16)18-13-14-5-2-6-14;/h14H,2-13H2,1H3,(H3,16,17,18);1H
InChIKeyUCWMKJWAAWBRCR-UHFFFAOYSA-N
MW409.36 g/mol
LogP1.34
Rot. Bonds6

About 2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide

2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111091675) has the molecular formula C15H32IN5 and a molecular weight of 409.36 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
PubChem CID111091675
Molecular FormulaC15H32IN5
Molecular Weight409.36 g/mol
Exact Mass409.17
IUPAC Name2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCN1CCCN(CCCN/C(N)=N/CC2CCC2)CC1.I
InChIInChI=1S/C15H31N5.HI/c1-19-8-4-10-20(12-11-19)9-3-7-17-15(16)18-13-14-5-2-6-14;/h14H,2-13H2,1H3,(H3,16,17,18);1H
InChIKeyUCWMKJWAAWBRCR-UHFFFAOYSA-N
XLogP1.34
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(cyclobutylmethyl)-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034788
2-(cyclobutylmethyl)-1-(2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 119117526
2-(cyclohexylmethyl)-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 10589924
tert-butyl 4-[3-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111070901
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
CID 111082428
2-(cyclobutylmethyl)-1-[2-(3,3-dimethylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 120580676
2-(cyclobutylmethyl)-1-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086790
2-[(1-methylpiperidin-3-yl)methyl]-1-octylguanidine;hydroiodide
CID 111802035
2-[(1-methylpyrrolidin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111065342
2-(cyclobutylmethyl)-1-(3-cyclohexylpropyl)guanidine;hydroiodide
CID 111062821
1-[4-(4-benzylpiperidin-1-yl)butyl]-2-(cyclobutylmethyl)guanidine
CID 111807968
1-(cyclobutylmethyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111802069

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide (CID 111091675) is 2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide is CN1CCCN(CCCN/C(N)=N/CC2CCC2)CC1.I.
What is the InChIKey of 2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is UCWMKJWAAWBRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5.HI/c1-19-8-4-10-20(12-11-19)9-3-7-17-15(16)18-13-14-5-2-6-14;/h14H,2-13H2,1H3,(H3,16,17,18);1H.
What are the key properties of 2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 409.36 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111091675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).