2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide

C16H29IN4 — CID 111204101

IUPAC2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccnc1)NC(C)CCC(C)C.I
InChIInChI=1S/C16H28N4.HI/c1-13(2)7-8-14(3)20-16(17-4)19-11-9-15-6-5-10-18-12-15;/h5-6,10,12-14H,7-9,11H2,1-4H3,(H2,17,19,20);1H
InChIKeyXRRAIAUCXBEWRN-UHFFFAOYSA-N
MW404.34 g/mol
LogP3.23
Rot. Bonds7

About 2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide

2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide (PubChem CID 111204101) has the molecular formula C16H29IN4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
PubChem CID111204101
Molecular FormulaC16H29IN4
Molecular Weight404.34 g/mol
Exact Mass404.14
IUPAC Name2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cccnc1)NC(C)CCC(C)C.I
InChIInChI=1S/C16H28N4.HI/c1-13(2)7-8-14(3)20-16(17-4)19-11-9-15-6-5-10-18-12-15;/h5-6,10,12-14H,7-9,11H2,1-4H3,(H2,17,19,20);1H
InChIKeyXRRAIAUCXBEWRN-UHFFFAOYSA-N
XLogP3.23
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 53.23
H-Bond Donors ≤ 52
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-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111248196
1-(2-ethylbutyl)-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111891206
2-methyl-1-(3-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine
CID 111199624
2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295732
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111361148
2-methyl-1-(2-phenylsulfanylpropyl)-3-(2-pyridin-3-ylethyl)guanidine
CID 111677222
1-cyclohexyl-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 110959230
1-(2-methoxy-2-methylpropyl)-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111607472
N-methyl-3-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]benzamide
CID 111773376
2-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)guanidine
CID 62363089
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111338735
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111214545

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide (CID 111204101) is 2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide is C/N=C(/NCCc1cccnc1)NC(C)CCC(C)C.I.
What is the InChIKey of 2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The InChIKey is XRRAIAUCXBEWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.HI/c1-13(2)7-8-14(3)20-16(17-4)19-11-9-15-6-5-10-18-12-15;/h5-6,10,12-14H,7-9,11H2,1-4H3,(H2,17,19,20);1H.
What are the key properties of 2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide has a molecular weight of 404.34 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexan-2-yl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111204101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).