1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine

C18H29N3O2 — CID 111081288

IUPAC1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN(CC)/C(N)=N/CC1(c2ccc(OC)cc2)CCOCC1
InChIInChI=1S/C18H29N3O2/c1-4-21(5-2)17(19)20-14-18(10-12-23-13-11-18)15-6-8-16(22-3)9-7-15/h6-9H,4-5,10-14H2,1-3H3,(H2,19,20)
InChIKeyIZFVHYLVMLVSQI-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.40
Rot. Bonds6

About 1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine

1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111081288) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
PubChem CID111081288
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN(CC)/C(N)=N/CC1(c2ccc(OC)cc2)CCOCC1
InChIInChI=1S/C18H29N3O2/c1-4-21(5-2)17(19)20-14-18(10-12-23-13-11-18)15-6-8-16(22-3)9-7-15/h6-9H,4-5,10-14H2,1-3H3,(H2,19,20)
InChIKeyIZFVHYLVMLVSQI-UHFFFAOYSA-N
XLogP2.40
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.40
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-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081287
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111097268
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111081333
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine
CID 111080809
1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081220
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111081304
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180749
1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 110030557
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine
CID 111081292
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111098218
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111867643
N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111081338

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine (CID 111081288) is 1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine is CCN(CC)/C(N)=N/CC1(c2ccc(OC)cc2)CCOCC1.
What is the InChIKey of 1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is IZFVHYLVMLVSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-4-21(5-2)17(19)20-14-18(10-12-23-13-11-18)15-6-8-16(22-3)9-7-15/h6-9H,4-5,10-14H2,1-3H3,(H2,19,20).
What are the key properties of 1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine?
1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 319.45 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111081288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).