2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine

C18H28ClN3O2 — CID 111080809

IUPAC2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/CC1(c2cc(Cl)ccc2OC)CCOCC1
InChIInChI=1S/C18H28ClN3O2/c1-4-22(5-2)17(20)21-13-18(8-10-24-11-9-18)15-12-14(19)6-7-16(15)23-3/h6-7,12H,4-5,8-11,13H2,1-3H3,(H2,20,21)
InChIKeyHXJMLPWPWLRITE-UHFFFAOYSA-N
MW353.89 g/mol
LogP3.05
Rot. Bonds6

About 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine

2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine (PubChem CID 111080809) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine.

Molecular Properties

Compound Name2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine
PubChem CID111080809
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Name2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/CC1(c2cc(Cl)ccc2OC)CCOCC1
InChIInChI=1S/C18H28ClN3O2/c1-4-22(5-2)17(20)21-13-18(8-10-24-11-9-18)15-12-14(19)6-7-16(15)23-3/h6-7,12H,4-5,8-11,13H2,1-3H3,(H2,20,21)
InChIKeyHXJMLPWPWLRITE-UHFFFAOYSA-N
XLogP3.05
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 53.05
H-Bond Donors ≤ 51
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

1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081220
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111080792
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111080802
1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111081288
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111080827
1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081287
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111961223
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111097268
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111393274
(2R)-2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]propanamide
CID 119303817
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111098218
1-[2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonan-2-yl]-N-methylmethanamine
CID 65006264

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine?
The IUPAC name of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine (CID 111080809) is 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine.
What is the SMILES notation for 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine?
The canonical SMILES for 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine is CCN(CC)/C(N)=N/CC1(c2cc(Cl)ccc2OC)CCOCC1.
What is the InChIKey of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine?
The InChIKey is HXJMLPWPWLRITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O2/c1-4-22(5-2)17(20)21-13-18(8-10-24-11-9-18)15-12-14(19)6-7-16(15)23-3/h6-7,12H,4-5,8-11,13H2,1-3H3,(H2,20,21).
What are the key properties of 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine?
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine has a molecular weight of 353.89 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine is sourced from PubChem (CID 111080809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).