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

C20H33BrIN3O — CID 111979336

IUPAC2-[2-[(3-bromophenyl)methyl]butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)Cc1cccc(Br)c1)NC1CCC(O)CC1.I
InChIInChI=1S/C20H32BrN3O.HI/c1-3-15(12-16-6-5-7-17(21)13-16)14-23-20(22-4-2)24-18-8-10-19(25)11-9-18;/h5-7,13,15,18-19,25H,3-4,8-12,14H2,1-2H3,(H2,22,23,24);1H
InChIKeyXRGFEPLJIQHKMF-UHFFFAOYSA-N
MW538.31 g/mol
LogP4.49
Rot. Bonds7

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

2-[2-[(3-bromophenyl)methyl]butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (PubChem CID 111979336) has the molecular formula C20H33BrIN3O and a molecular weight of 538.31 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)methyl]butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[(3-bromophenyl)methyl]butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
PubChem CID111979336
Molecular FormulaC20H33BrIN3O
Molecular Weight538.31 g/mol
Exact Mass537.09
IUPAC Name2-[2-[(3-bromophenyl)methyl]butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)Cc1cccc(Br)c1)NC1CCC(O)CC1.I
InChIInChI=1S/C20H32BrN3O.HI/c1-3-15(12-16-6-5-7-17(21)13-16)14-23-20(22-4-2)24-18-8-10-19(25)11-9-18;/h5-7,13,15,18-19,25H,3-4,8-12,14H2,1-2H3,(H2,22,23,24);1H
InChIKeyXRGFEPLJIQHKMF-UHFFFAOYSA-N
XLogP4.49
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.31
LogP ≤ 54.49
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'}

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Related Compounds

2-[2-[(3-bromophenyl)methyl]butyl]-1-cyclopropylguanidine
CID 111435861
1-ethyl-2-(2-ethylbutyl)-3-(4-hydroxycyclohexyl)guanidine
CID 111979471
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979312
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
2-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190491
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111190569
2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111511958
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111572766
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111189715
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111979338
2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189583
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111189359

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromophenyl)methyl]butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[(3-bromophenyl)methyl]butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (CID 111979336) is 2-[2-[(3-bromophenyl)methyl]butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[(3-bromophenyl)methyl]butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[(3-bromophenyl)methyl]butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is CCN/C(=N\CC(CC)Cc1cccc(Br)c1)NC1CCC(O)CC1.I.
What is the InChIKey of 2-[2-[(3-bromophenyl)methyl]butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The InChIKey is XRGFEPLJIQHKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrN3O.HI/c1-3-15(12-16-6-5-7-17(21)13-16)14-23-20(22-4-2)24-18-8-10-19(25)11-9-18;/h5-7,13,15,18-19,25H,3-4,8-12,14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-[(3-bromophenyl)methyl]butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
2-[2-[(3-bromophenyl)methyl]butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide has a molecular weight of 538.31 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromophenyl)methyl]butyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111979336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).