1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

C20H33ClIN3O3 — CID 111606322

IUPAC1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)OC)NCC1(c2cc(Cl)ccc2OC)CCOCC1.I
InChIInChI=1S/C20H32ClN3O3.HI/c1-19(2,26-5)13-23-18(22-3)24-14-20(8-10-27-11-9-20)16-12-15(21)6-7-17(16)25-4;/h6-7,12H,8-11,13-14H2,1-5H3,(H2,22,23,24);1H
InChIKeyBULNFOMDEDCKJF-UHFFFAOYSA-N
MW525.86 g/mol
LogP3.60
Rot. Bonds7

About 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide

1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111606322) has the molecular formula C20H33ClIN3O3 and a molecular weight of 525.86 g/mol. Its IUPAC name is 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111606322
Molecular FormulaC20H33ClIN3O3
Molecular Weight525.86 g/mol
Exact Mass525.13
IUPAC Name1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)OC)NCC1(c2cc(Cl)ccc2OC)CCOCC1.I
InChIInChI=1S/C20H32ClN3O3.HI/c1-19(2,26-5)13-23-18(22-3)24-14-20(8-10-27-11-9-20)16-12-15(21)6-7-17(16)25-4;/h6-7,12H,8-11,13-14H2,1-5H3,(H2,22,23,24);1H
InChIKeyBULNFOMDEDCKJF-UHFFFAOYSA-N
XLogP3.60
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.86
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136373
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962707
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940479
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315720
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111919706
(2R)-2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]propanamide
CID 119303817
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939517
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111606815
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937327
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110980042
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111854552
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359380

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide (CID 111606322) is 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is C/N=C(\NCC(C)(C)OC)NCC1(c2cc(Cl)ccc2OC)CCOCC1.I.
What is the InChIKey of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is BULNFOMDEDCKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN3O3.HI/c1-19(2,26-5)13-23-18(22-3)24-14-20(8-10-27-11-9-20)16-12-15(21)6-7-17(16)25-4;/h6-7,12H,8-11,13-14H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide?
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 525.86 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111606322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).