1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine

C23H30ClN3O2 — CID 111136373

IUPAC1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(\NCCc1ccccc1)NCC1(c2cc(Cl)ccc2OC)CCOCC1
InChIInChI=1S/C23H30ClN3O2/c1-25-22(26-13-10-18-6-4-3-5-7-18)27-17-23(11-14-29-15-12-23)20-16-19(24)8-9-21(20)28-2/h3-9,16H,10-15,17H2,1-2H3,(H2,25,26,27)
InChIKeyLFMMPPNWDJKMPE-UHFFFAOYSA-N
MW415.97 g/mol
LogP3.80
Rot. Bonds7

About 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine

1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine (PubChem CID 111136373) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
PubChem CID111136373
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(\NCCc1ccccc1)NCC1(c2cc(Cl)ccc2OC)CCOCC1
InChIInChI=1S/C23H30ClN3O2/c1-25-22(26-13-10-18-6-4-3-5-7-18)27-17-23(11-14-29-15-12-23)20-16-19(24)8-9-21(20)28-2/h3-9,16H,10-15,17H2,1-2H3,(H2,25,26,27)
InChIKeyLFMMPPNWDJKMPE-UHFFFAOYSA-N
XLogP3.80
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606322
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940479
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962707
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111357631
1-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939517
(2R)-2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]propanamide
CID 119303817
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359380
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111854552
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111358138
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111544741
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111919706
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937327

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine (CID 111136373) is 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine is C/N=C(\NCCc1ccccc1)NCC1(c2cc(Cl)ccc2OC)CCOCC1.
What is the InChIKey of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine?
The InChIKey is LFMMPPNWDJKMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-25-22(26-13-10-18-6-4-3-5-7-18)27-17-23(11-14-29-15-12-23)20-16-19(24)8-9-21(20)28-2/h3-9,16H,10-15,17H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine?
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine has a molecular weight of 415.97 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 111136373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).