1-ethyl-3-(6-methylheptan-2-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

C15H30IN5 — CID 111173586

IUPAC1-ethyl-3-(6-methylheptan-2-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NC(C)CCCC(C)C.I
InChIInChI=1S/C15H29N5.HI/c1-5-16-15(17-11-14-9-10-18-20-14)19-13(4)8-6-7-12(2)3;/h9-10,12-13H,5-8,11H2,1-4H3,(H,18,20)(H2,16,17,19);1H
InChIKeyUYPZJEVSDMTCSV-UHFFFAOYSA-N
MW407.34 g/mol
LogP3.30
Rot. Bonds8

About 1-ethyl-3-(6-methylheptan-2-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

1-ethyl-3-(6-methylheptan-2-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111173586) has the molecular formula C15H30IN5 and a molecular weight of 407.34 g/mol. Its IUPAC name is 1-ethyl-3-(6-methylheptan-2-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(6-methylheptan-2-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID111173586
Molecular FormulaC15H30IN5
Molecular Weight407.34 g/mol
Exact Mass407.15
IUPAC Name1-ethyl-3-(6-methylheptan-2-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NC(C)CCCC(C)C.I
InChIInChI=1S/C15H29N5.HI/c1-5-16-15(17-11-14-9-10-18-20-14)19-13(4)8-6-7-12(2)3;/h9-10,12-13H,5-8,11H2,1-4H3,(H,18,20)(H2,16,17,19);1H
InChIKeyUYPZJEVSDMTCSV-UHFFFAOYSA-N
XLogP3.30
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111549234
1-ethyl-3-(2-phenylethyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111135778
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111665060
1-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111189957
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111311109
1-ethyl-3-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111173698
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111686305
1-ethyl-3-(furan-2-ylmethyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 110938759
1-ethyl-3-(6-methylheptan-2-yl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111173165
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111679037
1-ethyl-2-(1H-pyrazol-5-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192549
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 109492429

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(6-methylheptan-2-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(6-methylheptan-2-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111173586) is 1-ethyl-3-(6-methylheptan-2-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(6-methylheptan-2-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(6-methylheptan-2-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccn[nH]1)NC(C)CCCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(6-methylheptan-2-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is UYPZJEVSDMTCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5.HI/c1-5-16-15(17-11-14-9-10-18-20-14)19-13(4)8-6-7-12(2)3;/h9-10,12-13H,5-8,11H2,1-4H3,(H,18,20)(H2,16,17,19);1H.
What are the key properties of 1-ethyl-3-(6-methylheptan-2-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-(6-methylheptan-2-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 407.34 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(6-methylheptan-2-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111173586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).