2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine

C19H30BrN3O — CID 111180485

IUPAC2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine
SMILESCCN/C(=N\CC1(c2ccc(Br)cc2)CCOCC1)NCC(C)C
InChIInChI=1S/C19H30BrN3O/c1-4-21-18(22-13-15(2)3)23-14-19(9-11-24-12-10-19)16-5-7-17(20)8-6-16/h5-8,15H,4,9-14H2,1-3H3,(H2,21,22,23)
InChIKeyKDXTYIXGPBYITG-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.71
Rot. Bonds6

About 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine

2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine (PubChem CID 111180485) has the molecular formula C19H30BrN3O and a molecular weight of 396.37 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine
PubChem CID111180485
Molecular FormulaC19H30BrN3O
Molecular Weight396.37 g/mol
Exact Mass395.16
IUPAC Name2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine
SMILESCCN/C(=N\CC1(c2ccc(Br)cc2)CCOCC1)NCC(C)C
InChIInChI=1S/C19H30BrN3O/c1-4-21-18(22-13-15(2)3)23-14-19(9-11-24-12-10-19)16-5-7-17(20)8-6-16/h5-8,15H,4,9-14H2,1-3H3,(H2,21,22,23)
InChIKeyKDXTYIXGPBYITG-UHFFFAOYSA-N
XLogP3.71
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180013
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180749
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110991868
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178605
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179536
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-propan-2-ylguanidine
CID 111126069
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111714806
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111124129
1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111931478
1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111151250
2-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111124128
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703298

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine?
The IUPAC name of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine (CID 111180485) is 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine is CCN/C(=N\CC1(c2ccc(Br)cc2)CCOCC1)NCC(C)C.
What is the InChIKey of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine?
The InChIKey is KDXTYIXGPBYITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN3O/c1-4-21-18(22-13-15(2)3)23-14-19(9-11-24-12-10-19)16-5-7-17(20)8-6-16/h5-8,15H,4,9-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine?
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine has a molecular weight of 396.37 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine is sourced from PubChem (CID 111180485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).