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

C18H39IN4 — CID 111173368

IUPAC1-ethyl-3-(6-methylheptan-2-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(C)CC1)NC(C)CCCC(C)C.I
InChIInChI=1S/C18H38N4.HI/c1-6-19-18(21-16(4)9-7-8-15(2)3)20-14-17-10-12-22(5)13-11-17;/h15-17H,6-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyVILBKTINDPOPDJ-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.72
Rot. Bonds8

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

1-ethyl-3-(6-methylheptan-2-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111173368) has the molecular formula C18H39IN4 and a molecular weight of 438.44 g/mol. Its IUPAC name is 1-ethyl-3-(6-methylheptan-2-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(6-methylheptan-2-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111173368
Molecular FormulaC18H39IN4
Molecular Weight438.44 g/mol
Exact Mass438.22
IUPAC Name1-ethyl-3-(6-methylheptan-2-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(C)CC1)NC(C)CCCC(C)C.I
InChIInChI=1S/C18H38N4.HI/c1-6-19-18(21-16(4)9-7-8-15(2)3)20-14-17-10-12-22(5)13-11-17;/h15-17H,6-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyVILBKTINDPOPDJ-UHFFFAOYSA-N
XLogP3.72
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.72
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-ethyl-3-(5-methylhexan-2-yl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111762884
2-(cyclopropylmethyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195113
1-ethyl-3-(5-methylhexan-2-yl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111204026
1-ethyl-3-propan-2-yl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111124097
1-ethyl-3-(3-methylbutan-2-yl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111000641
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111234888
1-butan-2-yl-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 110944454
1-ethyl-3-(6-methylheptan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111173698
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111204110
1-butan-2-yl-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110943909
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 110998766
2-(cyclobutylmethyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine
CID 119116780

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(6-methylheptan-2-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(6-methylheptan-2-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111173368) is 1-ethyl-3-(6-methylheptan-2-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(6-methylheptan-2-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(6-methylheptan-2-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(C)CC1)NC(C)CCCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(6-methylheptan-2-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is VILBKTINDPOPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4.HI/c1-6-19-18(21-16(4)9-7-8-15(2)3)20-14-17-10-12-22(5)13-11-17;/h15-17H,6-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(6-methylheptan-2-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(6-methylheptan-2-yl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 438.44 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 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-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111173368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).