1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide

C19H36IN5O — CID 111947202

IUPAC1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCC1CCCC1)NCc1c(C)nn(CCOC)c1C.I
InChIInChI=1S/C19H35N5O.HI/c1-15-18(16(2)24(23-15)12-13-25-4)14-22-19(20-3)21-11-7-10-17-8-5-6-9-17;/h17H,5-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyRBZXUEAKFXTBNS-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.40
Rot. Bonds9

About 1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide

1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111947202) has the molecular formula C19H36IN5O and a molecular weight of 477.44 g/mol. Its IUPAC name is 1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111947202
Molecular FormulaC19H36IN5O
Molecular Weight477.44 g/mol
Exact Mass477.20
IUPAC Name1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCC1CCCC1)NCc1c(C)nn(CCOC)c1C.I
InChIInChI=1S/C19H35N5O.HI/c1-15-18(16(2)24(23-15)12-13-25-4)14-22-19(20-3)21-11-7-10-17-8-5-6-9-17;/h17H,5-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyRBZXUEAKFXTBNS-UHFFFAOYSA-N
XLogP3.40
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.40
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-(2-methoxyethoxy)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111406727
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111279338
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111279339
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906593
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 109430276
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410783
1-(2-ethylhexyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111127612
1-(3-indol-1-ylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine
CID 111341983
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111389567
1-(3-cyclopentylpropyl)-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111946436
1-(3-cyclopentylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111947232
1-(3-cyclopentylpropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111404127

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 111947202) is 1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCC1CCCC1)NCc1c(C)nn(CCOC)c1C.I.
What is the InChIKey of 1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is RBZXUEAKFXTBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O.HI/c1-15-18(16(2)24(23-15)12-13-25-4)14-22-19(20-3)21-11-7-10-17-8-5-6-9-17;/h17H,5-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide?
1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 477.44 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentylpropyl)-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111947202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).