1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

C20H44IN5 — CID 111692587

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCC1CCCN(C(C)C)C1.I
InChIInChI=1S/C20H43N5.HI/c1-16(2)24-12-8-10-19(15-24)14-23-20(21-7)22-11-9-13-25(17(3)4)18(5)6;/h16-19H,8-15H2,1-7H3,(H2,21,22,23);1H
InChIKeyOEXFUIPWNNZEIC-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.40
Rot. Bonds9

About 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111692587) has the molecular formula C20H44IN5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111692587
Molecular FormulaC20H44IN5
Molecular Weight481.51 g/mol
Exact Mass481.26
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCC1CCCN(C(C)C)C1.I
InChIInChI=1S/C20H43N5.HI/c1-16(2)24-12-8-10-19(15-24)14-23-20(21-7)22-11-9-13-25(17(3)4)18(5)6;/h16-19H,8-15H2,1-7H3,(H2,21,22,23);1H
InChIKeyOEXFUIPWNNZEIC-UHFFFAOYSA-N
XLogP3.40
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-methyl-1-pentyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111129391
2-methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111228410
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111653521
1-(2-methoxyethyl)-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110940126
1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110916701
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111611979
2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111138282
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111403896
2-methyl-1-(2-phenylethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111135193
2-methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 75418999
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111611980
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109470017

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111692587) is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCN(C(C)C)C(C)C)NCC1CCCN(C(C)C)C1.I.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is OEXFUIPWNNZEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N5.HI/c1-16(2)24-12-8-10-19(15-24)14-23-20(21-7)22-11-9-13-25(17(3)4)18(5)6;/h16-19H,8-15H2,1-7H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 481.51 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111692587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).