1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C15H30IN5 — CID 111066866

IUPAC1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CCc1cnn(C)c1.I
InChIInChI=1S/C15H29N5.HI/c1-12(2)6-5-7-13(3)19-15(16)17-9-8-14-10-18-20(4)11-14;/h10-13H,5-9H2,1-4H3,(H3,16,17,19);1H
InChIKeyDCSZSNDJIJJZFT-UHFFFAOYSA-N
MW407.34 g/mol
LogP2.70
Rot. Bonds8

About 1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111066866) has the molecular formula C15H30IN5 and a molecular weight of 407.34 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111066866
Molecular FormulaC15H30IN5
Molecular Weight407.34 g/mol
Exact Mass407.15
IUPAC Name1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CCc1cnn(C)c1.I
InChIInChI=1S/C15H29N5.HI/c1-12(2)6-5-7-13(3)19-15(16)17-9-8-14-10-18-20(4)11-14;/h10-13H,5-9H2,1-4H3,(H3,16,17,19);1H
InChIKeyDCSZSNDJIJJZFT-UHFFFAOYSA-N
XLogP2.70
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(6-methylheptan-2-yl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034761
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide
CID 110916157
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212980
1-(4-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066872
1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066854
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 119119227
2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111816057
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine
CID 111212981
1-(4-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111066873
N,6-dimethyl-1-(1-methylpyrazol-4-yl)heptan-3-amine
CID 103009586
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125439
2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066864

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111066866) is 1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CC(C)CCCC(C)N/C(N)=N/CCc1cnn(C)c1.I.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is DCSZSNDJIJJZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5.HI/c1-12(2)6-5-7-13(3)19-15(16)17-9-8-14-10-18-20(4)11-14;/h10-13H,5-9H2,1-4H3,(H3,16,17,19);1H.
What are the key properties of 1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 407.34 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111066866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).