1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

C20H32IN5 — CID 110029033

IUPAC1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1cn(C)nc1-c1ccccc1.I
InChIInChI=1S/C20H31N5.HI/c1-15(2)9-8-10-16(3)23-20(21)22-13-18-14-25(4)24-19(18)17-11-6-5-7-12-17;/h5-7,11-12,14-16H,8-10,13H2,1-4H3,(H3,21,22,23);1H
InChIKeyPLABOQXKTRSRHV-UHFFFAOYSA-N
MW469.42 g/mol
LogP4.32
Rot. Bonds8

About 1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 110029033) has the molecular formula C20H32IN5 and a molecular weight of 469.42 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID110029033
Molecular FormulaC20H32IN5
Molecular Weight469.42 g/mol
Exact Mass469.17
IUPAC Name1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1cn(C)nc1-c1ccccc1.I
InChIInChI=1S/C20H31N5.HI/c1-15(2)9-8-10-16(3)23-20(21)22-13-18-14-25(4)24-19(18)17-11-6-5-7-12-17;/h5-7,11-12,14-16H,8-10,13H2,1-4H3,(H3,21,22,23);1H
InChIKeyPLABOQXKTRSRHV-UHFFFAOYSA-N
XLogP4.32
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.32
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

2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110028939
2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
CID 110028940
1-(3,5-dimethylphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110028989
1-(6-methylheptan-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111066010
2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine
CID 111824025
1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066866
1-(6-methylheptan-2-yl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111089599
1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
CID 110028964
1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111911581
1-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111822416
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
CID 110051794
1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063330

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 110029033) is 1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is CC(C)CCCC(C)N/C(N)=N/Cc1cn(C)nc1-c1ccccc1.I.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is PLABOQXKTRSRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5.HI/c1-15(2)9-8-10-16(3)23-20(21)22-13-18-14-25(4)24-19(18)17-11-6-5-7-12-17;/h5-7,11-12,14-16H,8-10,13H2,1-4H3,(H3,21,22,23);1H.
What are the key properties of 1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-(6-methylheptan-2-yl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 469.42 g/mol, XLogP of 4.32, 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-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110029033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).