2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C21H35IN4O — CID 111414950

IUPAC2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCCCC1)NCC1CCCOC1c1ccccc1.I
InChIInChI=1S/C21H34N4O.HI/c1-22-21(23-12-15-25-13-6-3-7-14-25)24-17-19-11-8-16-26-20(19)18-9-4-2-5-10-18;/h2,4-5,9-10,19-20H,3,6-8,11-17H2,1H3,(H2,22,23,24);1H
InChIKeyUSLAQBYHZCPPME-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.42
Rot. Bonds6

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

2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111414950) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111414950
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC Name2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCCCC1)NCC1CCCOC1c1ccccc1.I
InChIInChI=1S/C21H34N4O.HI/c1-22-21(23-12-15-25-13-6-3-7-14-25)24-17-19-11-8-16-26-20(19)18-9-4-2-5-10-18;/h2,4-5,9-10,19-20H,3,6-8,11-17H2,1H3,(H2,22,23,24);1H
InChIKeyUSLAQBYHZCPPME-UHFFFAOYSA-N
XLogP3.42
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.42
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-(azepan-1-yl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620436
2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111128238
2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110979391
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111620257
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111620049
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620894
1-(4-ethoxybutyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111944560
1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110967240
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111620080
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111196830
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111930632
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111956986

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111414950) is 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is C/N=C(\NCCN1CCCCC1)NCC1CCCOC1c1ccccc1.I.
What is the InChIKey of 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is USLAQBYHZCPPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-22-21(23-12-15-25-13-6-3-7-14-25)24-17-19-11-8-16-26-20(19)18-9-4-2-5-10-18;/h2,4-5,9-10,19-20H,3,6-8,11-17H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111414950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).