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

C23H32IN3O3 — CID 111217680

IUPAC1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC)NCC1(c2ccc(OC)cc2)CCOCC1.I
InChIInChI=1S/C23H31N3O3.HI/c1-24-22(25-16-18-6-4-5-7-21(18)28-3)26-17-23(12-14-29-15-13-23)19-8-10-20(27-2)11-9-19;/h4-11H,12-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyVQRXLXDEIOTMFS-UHFFFAOYSA-N
MW525.43 g/mol
LogP3.74
Rot. Bonds7

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

1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111217680) has the molecular formula C23H32IN3O3 and a molecular weight of 525.43 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111217680
Molecular FormulaC23H32IN3O3
Molecular Weight525.43 g/mol
Exact Mass525.15
IUPAC Name1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1OC)NCC1(c2ccc(OC)cc2)CCOCC1.I
InChIInChI=1S/C23H31N3O3.HI/c1-24-22(25-16-18-6-4-5-7-21(18)28-3)26-17-23(12-14-29-15-13-23)19-8-10-20(27-2)11-9-19;/h4-11H,12-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyVQRXLXDEIOTMFS-UHFFFAOYSA-N
XLogP3.74
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.43
LogP ≤ 53.74
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-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216268
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216507
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850609
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850610
1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111880645
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217190
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169363
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677397
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194003
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111081339
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111882006
1-hexyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111161161

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 111217680) is 1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1OC)NCC1(c2ccc(OC)cc2)CCOCC1.I.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is VQRXLXDEIOTMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3.HI/c1-24-22(25-16-18-6-4-5-7-21(18)28-3)26-17-23(12-14-29-15-13-23)19-8-10-20(27-2)11-9-19;/h4-11H,12-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 525.43 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111217680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).