1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C17H32IN5O2 — CID 111644847

IUPAC1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOCC1CCOCC1)NCCCn1ccnc1.I
InChIInChI=1S/C17H31N5O2.HI/c1-18-17(20-6-2-9-22-10-8-19-15-22)21-7-3-11-24-14-16-4-12-23-13-5-16;/h8,10,15-16H,2-7,9,11-14H2,1H3,(H2,18,20,21);1H
InChIKeyNPKFCEAOBLHXBR-UHFFFAOYSA-N
MW465.38 g/mol
LogP1.89
Rot. Bonds10

About 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111644847) has the molecular formula C17H32IN5O2 and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111644847
Molecular FormulaC17H32IN5O2
Molecular Weight465.38 g/mol
Exact Mass465.16
IUPAC Name1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOCC1CCOCC1)NCCCn1ccnc1.I
InChIInChI=1S/C17H31N5O2.HI/c1-18-17(20-6-2-9-22-10-8-19-15-22)21-7-3-11-24-14-16-4-12-23-13-5-16;/h8,10,15-16H,2-7,9,11-14H2,1H3,(H2,18,20,21);1H
InChIKeyNPKFCEAOBLHXBR-UHFFFAOYSA-N
XLogP1.89
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 51.89
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

1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644848
1-(2-imidazol-1-ylethyl)-2-methyl-3-(oxan-4-ylmethyl)guanidine;hydroiodide
CID 119151460
1-(3-butoxypropyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 75420975
1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974967
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642619
1-(3-ethoxypropyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111222590
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine
CID 111393055
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644525
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644896
1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643701
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111643241
1-(3-cyclopentylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642003

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111644847) is 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(/NCCCOCC1CCOCC1)NCCCn1ccnc1.I.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is NPKFCEAOBLHXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O2.HI/c1-18-17(20-6-2-9-22-10-8-19-15-22)21-7-3-11-24-14-16-4-12-23-13-5-16;/h8,10,15-16H,2-7,9,11-14H2,1H3,(H2,18,20,21);1H.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 1.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111644847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).