2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide

C20H31BrIN3O — CID 110991868

IUPAC2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(Br)cc2)CCOCC1)NC1CCCC1.I
InChIInChI=1S/C20H30BrN3O.HI/c1-2-22-19(24-18-5-3-4-6-18)23-15-20(11-13-25-14-12-20)16-7-9-17(21)10-8-16;/h7-10,18H,2-6,11-15H2,1H3,(H2,22,23,24);1H
InChIKeyXGNYCSSWSHSDAF-UHFFFAOYSA-N
MW536.30 g/mol
LogP4.61
Rot. Bonds5

About 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide

2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide (PubChem CID 110991868) has the molecular formula C20H31BrIN3O and a molecular weight of 536.30 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
PubChem CID110991868
Molecular FormulaC20H31BrIN3O
Molecular Weight536.30 g/mol
Exact Mass535.07
IUPAC Name2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(Br)cc2)CCOCC1)NC1CCCC1.I
InChIInChI=1S/C20H30BrN3O.HI/c1-2-22-19(24-18-5-3-4-6-18)23-15-20(11-13-25-14-12-20)16-7-9-17(21)10-8-16;/h7-10,18H,2-6,11-15H2,1H3,(H2,22,23,24);1H
InChIKeyXGNYCSSWSHSDAF-UHFFFAOYSA-N
XLogP4.61
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.30
LogP ≤ 54.61
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopentyl-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110989990
2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189743
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110989964
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclohexylguanidine;hydroiodide
CID 111097254
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111180485
2-[[1-(4-bromophenyl)cyclopentyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792323
1-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316275
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111142420
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111572766
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 109440941
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 109439387

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide (CID 110991868) is 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1(c2ccc(Br)cc2)CCOCC1)NC1CCCC1.I.
What is the InChIKey of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide?
The InChIKey is XGNYCSSWSHSDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN3O.HI/c1-2-22-19(24-18-5-3-4-6-18)23-15-20(11-13-25-14-12-20)16-7-9-17(21)10-8-16;/h7-10,18H,2-6,11-15H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide?
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide has a molecular weight of 536.30 g/mol, XLogP of 4.61, 5 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-cyclopentyl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110991868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).