1-(2-cycloheptyloxyethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide

C20H38IN5O — CID 111575336

IUPAC1-(2-cycloheptyloxyethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCC(C)Cn1nc(C)cc1C.I
InChIInChI=1S/C20H37N5O.HI/c1-16(15-25-18(3)13-17(2)24-25)14-23-20(21-4)22-11-12-26-19-9-7-5-6-8-10-19;/h13,16,19H,5-12,14-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyQLROFBBSSODCRJ-UHFFFAOYSA-N
MW491.46 g/mol
LogP3.66
Rot. Bonds8

About 1-(2-cycloheptyloxyethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide

1-(2-cycloheptyloxyethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111575336) has the molecular formula C20H38IN5O and a molecular weight of 491.46 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
PubChem CID111575336
Molecular FormulaC20H38IN5O
Molecular Weight491.46 g/mol
Exact Mass491.21
IUPAC Name1-(2-cycloheptyloxyethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCC(C)Cn1nc(C)cc1C.I
InChIInChI=1S/C20H37N5O.HI/c1-16(15-25-18(3)13-17(2)24-25)14-23-20(21-4)22-11-12-26-19-9-7-5-6-8-10-19;/h13,16,19H,5-12,14-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyQLROFBBSSODCRJ-UHFFFAOYSA-N
XLogP3.66
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-(3-cyclohexyloxypropyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280601
1-(2-cycloheptyloxyethyl)-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111576226
1-(1-cyclopentylpyrrolidin-3-yl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111918238
1-benzyl-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 110954645
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111651828
N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]cyclobutanamine
CID 91636205
N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210052
1-[(2,5-difluorophenyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine
CID 111901447
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111264698
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682615
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111178790
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111936795

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide (CID 111575336) is 1-(2-cycloheptyloxyethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCOC1CCCCCC1)NCC(C)Cn1nc(C)cc1C.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is QLROFBBSSODCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O.HI/c1-16(15-25-18(3)13-17(2)24-25)14-23-20(21-4)22-11-12-26-19-9-7-5-6-8-10-19;/h13,16,19H,5-12,14-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 491.46 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-3-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111575336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).