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

C19H30IN3O — CID 110992196

IUPAC1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2)CCOCC1)NC1CCCC1.I
InChIInChI=1S/C19H29N3O.HI/c1-20-18(22-17-9-5-6-10-17)21-15-19(11-13-23-14-12-19)16-7-3-2-4-8-16;/h2-4,7-8,17H,5-6,9-15H2,1H3,(H2,20,21,22);1H
InChIKeyIRWNDGVMIVHQJF-UHFFFAOYSA-N
MW443.37 g/mol
LogP3.46
Rot. Bonds4

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

1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 110992196) has the molecular formula C19H30IN3O and a molecular weight of 443.37 g/mol. Its IUPAC name is 1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID110992196
Molecular FormulaC19H30IN3O
Molecular Weight443.37 g/mol
Exact Mass443.14
IUPAC Name1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2)CCOCC1)NC1CCCC1.I
InChIInChI=1S/C19H29N3O.HI/c1-20-18(22-17-9-5-6-10-17)21-15-19(11-13-23-14-12-19)16-7-3-2-4-8-16;/h2-4,7-8,17H,5-6,9-15H2,1H3,(H2,20,21,22);1H
InChIKeyIRWNDGVMIVHQJF-UHFFFAOYSA-N
XLogP3.46
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 53.46
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-cyclohexyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 75532682
1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 110957179
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 111833822
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111140469
1-cyclopentyl-3-[(4-phenyloxan-4-yl)methyl]urea
CID 38287346
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 109459067
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318989
1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 110934549
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111141182
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317989
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-cyclopentyl-2-methylguanidine
CID 111771280

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (CID 110992196) is 1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1(c2ccccc2)CCOCC1)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is IRWNDGVMIVHQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O.HI/c1-20-18(22-17-9-5-6-10-17)21-15-19(11-13-23-14-12-19)16-7-3-2-4-8-16;/h2-4,7-8,17H,5-6,9-15H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 443.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110992196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).