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

C18H30IN3O2 — CID 111081287

IUPAC1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC1(c2ccc(OC)cc2)CCOCC1.I
InChIInChI=1S/C18H29N3O2.HI/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);1H
InChIKeyYVIMHHXRCUAYJJ-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.02
Rot. Bonds6

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

1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111081287) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is 1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID111081287
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Name1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC1(c2ccc(OC)cc2)CCOCC1.I
InChIInChI=1S/C18H29N3O2.HI/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);1H
InChIKeyYVIMHHXRCUAYJJ-UHFFFAOYSA-N
XLogP3.02
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.02
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111081288
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
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]-1,1-diethylguanidine
CID 111080809
1-cyclopropyl-2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 110030557
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111098218
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-(cyclopropylmethyl)-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111867643
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111599561
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine
CID 111081292

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111081287) is 1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is CCN(CC)/C(N)=N/CC1(c2ccc(OC)cc2)CCOCC1.I.
What is the InChIKey of 1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is YVIMHHXRCUAYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/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);1H.
What are the key properties of 1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 3.02, 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;hydroiodide is sourced from PubChem (CID 111081287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).