2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide

C19H39IN6 — CID 111792877

IUPAC2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cnn(C)c1)N(C)C)NC(C)CCCC(C)C.I
InChIInChI=1S/C19H38N6.HI/c1-8-20-19(23-16(4)11-9-10-15(2)3)21-13-18(24(5)6)17-12-22-25(7)14-17;/h12,14-16,18H,8-11,13H2,1-7H3,(H2,20,21,23);1H
InChIKeyASXMBFSHYGDDFH-UHFFFAOYSA-N
MW478.47 g/mol
LogP3.41
Rot. Bonds10

About 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide

2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide (PubChem CID 111792877) has the molecular formula C19H39IN6 and a molecular weight of 478.47 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
PubChem CID111792877
Molecular FormulaC19H39IN6
Molecular Weight478.47 g/mol
Exact Mass478.23
IUPAC Name2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cnn(C)c1)N(C)C)NC(C)CCCC(C)C.I
InChIInChI=1S/C19H38N6.HI/c1-8-20-19(23-16(4)11-9-10-15(2)3)21-13-18(24(5)6)17-12-22-25(7)14-17;/h12,14-16,18H,8-11,13H2,1-7H3,(H2,20,21,23);1H
InChIKeyASXMBFSHYGDDFH-UHFFFAOYSA-N
XLogP3.41
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111791279
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111792482
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine
CID 111793761
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111794891
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111797601
1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine
CID 111793697
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111794892
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111795378
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212980
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-octan-2-ylguanidine
CID 111212981
1-ethyl-3-(6-methylheptan-2-yl)-2-(2-pyrazol-1-ylethyl)guanidine
CID 111173311
1-ethyl-3-(5-methylhexan-2-yl)-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111204333

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide (CID 111792877) is 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide is CCN/C(=N\CC(c1cnn(C)c1)N(C)C)NC(C)CCCC(C)C.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
The InChIKey is ASXMBFSHYGDDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N6.HI/c1-8-20-19(23-16(4)11-9-10-15(2)3)21-13-18(24(5)6)17-12-22-25(7)14-17;/h12,14-16,18H,8-11,13H2,1-7H3,(H2,20,21,23);1H.
What are the key properties of 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide has a molecular weight of 478.47 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111792877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).