1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide

C19H29ClIN3O — CID 111833822

IUPAC1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2Cl)CCOCC1)NC1CCCC1.I
InChIInChI=1S/C19H28ClN3O.HI/c1-21-18(23-15-6-2-3-7-15)22-14-19(10-12-24-13-11-19)16-8-4-5-9-17(16)20;/h4-5,8-9,15H,2-3,6-7,10-14H2,1H3,(H2,21,22,23);1H
InChIKeyOZRKWSNJYYUWTE-UHFFFAOYSA-N
MW477.82 g/mol
LogP4.11
Rot. Bonds4

About 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide

1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide (PubChem CID 111833822) has the molecular formula C19H29ClIN3O and a molecular weight of 477.82 g/mol. Its IUPAC name is 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
PubChem CID111833822
Molecular FormulaC19H29ClIN3O
Molecular Weight477.82 g/mol
Exact Mass477.10
IUPAC Name1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2Cl)CCOCC1)NC1CCCC1.I
InChIInChI=1S/C19H28ClN3O.HI/c1-21-18(23-15-6-2-3-7-15)22-14-19(10-12-24-13-11-19)16-8-4-5-9-17(16)20;/h4-5,8-9,15H,2-3,6-7,10-14H2,1H3,(H2,21,22,23);1H
InChIKeyOZRKWSNJYYUWTE-UHFFFAOYSA-N
XLogP4.11
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.82
LogP ≤ 54.11
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-cyclopentyl-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 110992196
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111834933
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111544741
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111548012
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111836345
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 111544379
1-cyclohexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 110957179
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111840225
1-cyclohexyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 75532682
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111834212
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528985
1-cyclohexyl-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111779186

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide (CID 111833822) is 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide is C/N=C(/NCC1(c2ccccc2Cl)CCOCC1)NC1CCCC1.I.
What is the InChIKey of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
The InChIKey is OZRKWSNJYYUWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O.HI/c1-21-18(23-15-6-2-3-7-15)22-14-19(10-12-24-13-11-19)16-8-4-5-9-17(16)20;/h4-5,8-9,15H,2-3,6-7,10-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide?
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide has a molecular weight of 477.82 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111833822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).