1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

C20H32IN5O — CID 111971889

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCc1cnn(Cc2ccccc2)c1.I
InChIInChI=1S/C20H31N5O.HI/c1-17(2)9-11-26-12-10-22-20(21-3)23-13-19-14-24-25(16-19)15-18-7-5-4-6-8-18;/h4-8,14,16-17H,9-13,15H2,1-3H3,(H2,21,22,23);1H
InChIKeyBUKGYEGUHRUDAV-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.28
Rot. Bonds10

About 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (PubChem CID 111971889) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
PubChem CID111971889
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCc1cnn(Cc2ccccc2)c1.I
InChIInChI=1S/C20H31N5O.HI/c1-17(2)9-11-26-12-10-22-20(21-3)23-13-19-14-24-25(16-19)15-18-7-5-4-6-8-18;/h4-8,14,16-17H,9-13,15H2,1-3H3,(H2,21,22,23);1H
InChIKeyBUKGYEGUHRUDAV-UHFFFAOYSA-N
XLogP3.28
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.28
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-[(1-benzylpyrazol-4-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895497
1-[(1-benzylpyrazol-4-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944712
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111127321
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410009
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277463
1-[(1-benzylpyrazol-4-yl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691679
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111678084
1-[(1-benzylpyrazol-4-yl)methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110966313
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111971699
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111651872
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193788
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376173

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (CID 111971889) is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOCCC(C)C)NCc1cnn(Cc2ccccc2)c1.I.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The InChIKey is BUKGYEGUHRUDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-17(2)9-11-26-12-10-22-20(21-3)23-13-19-14-24-25(16-19)15-18-7-5-4-6-8-18;/h4-8,14,16-17H,9-13,15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111971889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).