2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

C19H33IN4 — CID 110952879

IUPAC2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCC1CCCN(C(C)C)C1.I
InChIInChI=1S/C19H32N4.HI/c1-4-20-19(21-13-17-9-6-5-7-10-17)22-14-18-11-8-12-23(15-18)16(2)3;/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyNSRNQHUVUIRXLG-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.48
Rot. Bonds6

About 2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 110952879) has the molecular formula C19H33IN4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID110952879
Molecular FormulaC19H33IN4
Molecular Weight444.41 g/mol
Exact Mass444.17
IUPAC Name2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCC1CCCN(C(C)C)C1.I
InChIInChI=1S/C19H32N4.HI/c1-4-20-19(21-13-17-9-6-5-7-10-17)22-14-18-11-8-12-23(15-18)16(2)3;/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyNSRNQHUVUIRXLG-UHFFFAOYSA-N
XLogP3.48
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.48
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-2-[(4-methylphenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111243791
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111176714
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111264902
1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257810
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111880971
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111902283
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110952507
2-benzyl-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 110952686
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111535348
2-methyl-1-(2-phenylethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111135193
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111177225

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 110952879) is 2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1)NCC1CCCN(C(C)C)C1.I.
What is the InChIKey of 2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is NSRNQHUVUIRXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4.HI/c1-4-20-19(21-13-17-9-6-5-7-10-17)22-14-18-11-8-12-23(15-18)16(2)3;/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 444.41 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110952879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).