2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C14H26IN5O — CID 111138396

IUPAC2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1cnn(C)c1)NCC1CCCO1.I
InChIInChI=1S/C14H25N5O.HI/c1-15-14(17-10-13-6-4-8-20-13)16-7-3-5-12-9-18-19(2)11-12;/h9,11,13H,3-8,10H2,1-2H3,(H2,15,16,17);1H
InChIKeyYTWUCALQEFTPNS-UHFFFAOYSA-N
MW407.30 g/mol
LogP1.31
Rot. Bonds6

About 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111138396) has the molecular formula C14H26IN5O and a molecular weight of 407.30 g/mol. Its IUPAC name is 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111138396
Molecular FormulaC14H26IN5O
Molecular Weight407.30 g/mol
Exact Mass407.12
IUPAC Name2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1cnn(C)c1)NCC1CCCO1.I
InChIInChI=1S/C14H25N5O.HI/c1-15-14(17-10-13-6-4-8-20-13)16-7-3-5-12-9-18-19(2)11-12;/h9,11,13H,3-8,10H2,1-2H3,(H2,15,16,17);1H
InChIKeyYTWUCALQEFTPNS-UHFFFAOYSA-N
XLogP1.31
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111139347
1-cyclopropyl-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 110934875
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111315903
2-methyl-1-(oxolan-2-ylmethyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111136571
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139398
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111620744
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111772275
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111197405
1-(2-ethylbutyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111891059
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137233
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407390
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139567

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111138396) is 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCCc1cnn(C)c1)NCC1CCCO1.I.
What is the InChIKey of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is YTWUCALQEFTPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O.HI/c1-15-14(17-10-13-6-4-8-20-13)16-7-3-5-12-9-18-19(2)11-12;/h9,11,13H,3-8,10H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 407.30 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111138396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).