2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

C16H33IN4O — CID 111138282

IUPAC2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCCN(C(C)C)C1)NCC1CCCO1.I
InChIInChI=1S/C16H32N4O.HI/c1-13(2)20-8-4-6-14(12-20)10-18-16(17-3)19-11-15-7-5-9-21-15;/h13-15H,4-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyFPMPBJUKHUGMQJ-UHFFFAOYSA-N
MW424.37 g/mol
LogP2.07
Rot. Bonds5

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

2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111138282) has the molecular formula C16H33IN4O and a molecular weight of 424.37 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111138282
Molecular FormulaC16H33IN4O
Molecular Weight424.37 g/mol
Exact Mass424.17
IUPAC Name2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCCN(C(C)C)C1)NCC1CCCO1.I
InChIInChI=1S/C16H32N4O.HI/c1-13(2)20-8-4-6-14(12-20)10-18-16(17-3)19-11-15-7-5-9-21-15;/h13-15H,4-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyFPMPBJUKHUGMQJ-UHFFFAOYSA-N
XLogP2.07
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 111138282) is 2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1CCCN(C(C)C)C1)NCC1CCCO1.I.
What is the InChIKey of 2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is FPMPBJUKHUGMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O.HI/c1-13(2)20-8-4-6-14(12-20)10-18-16(17-3)19-11-15-7-5-9-21-15;/h13-15H,4-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 424.37 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-2-ylmethyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111138282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).