1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C16H36IN5 — CID 111416482

IUPAC1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN(CCN/C(=N\C)NCCN1CCCCC1)C(C)C.I
InChIInChI=1S/C16H35N5.HI/c1-5-21(15(2)3)14-10-19-16(17-4)18-9-13-20-11-7-6-8-12-20;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H
InChIKeyJQSBFPUDOOVNTL-UHFFFAOYSA-N
MW425.40 g/mol
LogP1.99
Rot. Bonds8

About 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111416482) has the molecular formula C16H36IN5 and a molecular weight of 425.40 g/mol. Its IUPAC name is 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111416482
Molecular FormulaC16H36IN5
Molecular Weight425.40 g/mol
Exact Mass425.20
IUPAC Name1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN(CCN/C(=N\C)NCCN1CCCCC1)C(C)C.I
InChIInChI=1S/C16H35N5.HI/c1-5-21(15(2)3)14-10-19-16(17-4)18-9-13-20-11-7-6-8-12-20;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H
InChIKeyJQSBFPUDOOVNTL-UHFFFAOYSA-N
XLogP1.99
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.99
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

1-[2-(diethylamino)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415705
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394216
1-ethyl-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415942
1-[2-(azepan-1-yl)ethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 110998052
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111325263
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978702
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111247074
2-methyl-1-(4-methylpentyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416788
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000762
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415817
1-(2-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416549
1-(2-ethoxyethyl)-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111896234

Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111416482) is 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN(CCN/C(=N\C)NCCN1CCCCC1)C(C)C.I.
What is the InChIKey of 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is JQSBFPUDOOVNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5.HI/c1-5-21(15(2)3)14-10-19-16(17-4)18-9-13-20-11-7-6-8-12-20;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 425.40 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111416482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).