1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide

C16H35IN4 — CID 111891276

IUPAC1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCC1CCCN(CC)C1.I
InChIInChI=1S/C16H34N4.HI/c1-5-14(6-2)11-18-16(17-4)19-12-15-9-8-10-20(7-3)13-15;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyWTNRVDRWKNOUPP-UHFFFAOYSA-N
MW410.39 g/mol
LogP2.94
Rot. Bonds7

About 1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide

1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111891276) has the molecular formula C16H35IN4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111891276
Molecular FormulaC16H35IN4
Molecular Weight410.39 g/mol
Exact Mass410.19
IUPAC Name1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCC1CCCN(CC)C1.I
InChIInChI=1S/C16H34N4.HI/c1-5-14(6-2)11-18-16(17-4)19-12-15-9-8-10-20(7-3)13-15;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyWTNRVDRWKNOUPP-UHFFFAOYSA-N
XLogP2.94
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.94
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-butan-2-yl-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110943679
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111203599
1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111010672
1-(cyclopropylmethyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111867320
1-(3-ethoxy-4-methylpentyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111717283
1-[(1-ethylpiperidin-3-yl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973911
1-[(2-ethylphenyl)methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111635294
1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111127846
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine
CID 111710853
1-cyclopentyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110991728
1-(2-ethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111891784
1-[2-(3,5-dimethylphenyl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111648858

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111891276) is 1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide is CCC(CC)CN/C(=N\C)NCC1CCCN(CC)C1.I.
What is the InChIKey of 1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WTNRVDRWKNOUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4.HI/c1-5-14(6-2)11-18-16(17-4)19-12-15-9-8-10-20(7-3)13-15;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 410.39 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111891276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).