1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine

C22H37N3O2 — CID 111159549

IUPAC1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine
SMILESCCCCN(C)/C(=N/CC1(c2cc(C)ccc2OC)CCOCC1)NCC
InChIInChI=1S/C22H37N3O2/c1-6-8-13-25(4)21(23-7-2)24-17-22(11-14-27-15-12-22)19-16-18(3)9-10-20(19)26-5/h9-10,16H,6-8,11-15,17H2,1-5H3,(H,23,24)
InChIKeyGIXDTHBEYFBCML-UHFFFAOYSA-N
MW375.56 g/mol
LogP3.75
Rot. Bonds8

About 1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine

1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine (PubChem CID 111159549) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine
PubChem CID111159549
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC Name1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine
SMILESCCCCN(C)/C(=N/CC1(c2cc(C)ccc2OC)CCOCC1)NCC
InChIInChI=1S/C22H37N3O2/c1-6-8-13-25(4)21(23-7-2)24-17-22(11-14-27-15-12-22)19-16-18(3)9-10-20(19)26-5/h9-10,16H,6-8,11-15,17H2,1-5H3,(H,23,24)
InChIKeyGIXDTHBEYFBCML-UHFFFAOYSA-N
XLogP3.75
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 53.75
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-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine
CID 111158871
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111550134
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158534
1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081220
1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971640
1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111191642
3-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109498544
3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111419295
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine
CID 111307864
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158600
3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea
CID 86783814
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111716833

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine?
The IUPAC name of 1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine (CID 111159549) is 1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine.
What is the SMILES notation for 1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine?
The canonical SMILES for 1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine is CCCCN(C)/C(=N/CC1(c2cc(C)ccc2OC)CCOCC1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine?
The InChIKey is GIXDTHBEYFBCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2/c1-6-8-13-25(4)21(23-7-2)24-17-22(11-14-27-15-12-22)19-16-18(3)9-10-20(19)26-5/h9-10,16H,6-8,11-15,17H2,1-5H3,(H,23,24).
What are the key properties of 1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine?
1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine has a molecular weight of 375.56 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine is sourced from PubChem (CID 111159549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).