2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

C20H31BrIN3O — CID 111189743

IUPAC2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(Br)cc2)CCC1)NC1CCC(O)CC1.I
InChIInChI=1S/C20H30BrN3O.HI/c1-2-22-19(24-17-8-10-18(25)11-9-17)23-14-20(12-3-13-20)15-4-6-16(21)7-5-15;/h4-7,17-18,25H,2-3,8-14H2,1H3,(H2,22,23,24);1H
InChIKeyJDJKINUAQUPHJV-UHFFFAOYSA-N
MW536.30 g/mol
LogP4.35
Rot. Bonds5

About 2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (PubChem CID 111189743) has the molecular formula C20H31BrIN3O and a molecular weight of 536.30 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
PubChem CID111189743
Molecular FormulaC20H31BrIN3O
Molecular Weight536.30 g/mol
Exact Mass535.07
IUPAC Name2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(Br)cc2)CCC1)NC1CCC(O)CC1.I
InChIInChI=1S/C20H30BrN3O.HI/c1-2-22-19(24-17-8-10-18(25)11-9-17)23-14-20(12-3-13-20)15-4-6-16(21)7-5-15;/h4-7,17-18,25H,2-3,8-14H2,1H3,(H2,22,23,24);1H
InChIKeyJDJKINUAQUPHJV-UHFFFAOYSA-N
XLogP4.35
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.30
LogP ≤ 54.35
H-Bond Donors ≤ 53
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-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;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

2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190183
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110991868
2-[[1-(4-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190184
2-[[1-(4-bromophenyl)cyclopentyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792323
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111572766
2-[2-(4-bromophenyl)-2-methylpropyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190612
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153
1-ethyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979201
1-cyclopentyl-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110989990
2-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111140946
2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189583
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide
CID 111979070

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (CID 111189743) is 2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is CCN/C(=N\CC1(c2ccc(Br)cc2)CCC1)NC1CCC(O)CC1.I.
What is the InChIKey of 2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The InChIKey is JDJKINUAQUPHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN3O.HI/c1-2-22-19(24-17-8-10-18(25)11-9-17)23-14-20(12-3-13-20)15-4-6-16(21)7-5-15;/h4-7,17-18,25H,2-3,8-14H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide has a molecular weight of 536.30 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)cyclobutyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111189743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).