2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide

C20H34IN3O — CID 111942710

IUPAC2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCC(C)C)NCC1(c2ccccc2)CCOCC1.I
InChIInChI=1S/C20H33N3O.HI/c1-17(2)8-7-13-22-19(21-3)23-16-20(11-14-24-15-12-20)18-9-5-4-6-10-18;/h4-6,9-10,17H,7-8,11-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyIZYNMNDIUGLVQH-UHFFFAOYSA-N
MW459.42 g/mol
LogP3.95
Rot. Bonds7

About 2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111942710) has the molecular formula C20H34IN3O and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111942710
Molecular FormulaC20H34IN3O
Molecular Weight459.42 g/mol
Exact Mass459.17
IUPAC Name2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCC(C)C)NCC1(c2ccccc2)CCOCC1.I
InChIInChI=1S/C20H33N3O.HI/c1-17(2)8-7-13-22-19(21-3)23-16-20(11-14-24-15-12-20)18-9-5-4-6-10-18;/h4-6,9-10,17H,7-8,11-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyIZYNMNDIUGLVQH-UHFFFAOYSA-N
XLogP3.95
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111971903
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111406258
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111392532
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198421
2-methyl-1-[(4-phenyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416666
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198422
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418504
1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111149436
2-methyl-1-(4-methylpentyl)-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111690159
1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 110992196
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111932629

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111942710) is 2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCCC(C)C)NCC1(c2ccccc2)CCOCC1.I.
What is the InChIKey of 2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is IZYNMNDIUGLVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O.HI/c1-17(2)8-7-13-22-19(21-3)23-16-20(11-14-24-15-12-20)18-9-5-4-6-10-18;/h4-6,9-10,17H,7-8,11-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 459.42 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111942710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).