1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

C19H30IN5 — CID 111551529

IUPAC1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(C)(C)C)cc1)NCc1cnn(C)c1.I
InChIInChI=1S/C19H29N5.HI/c1-19(2,3)17-8-6-15(7-9-17)10-11-21-18(20-4)22-12-16-13-23-24(5)14-16;/h6-9,13-14H,10-12H2,1-5H3,(H2,20,21,22);1H
InChIKeyXXRVXLZYIRDAPY-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.24
Rot. Bonds5

About 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111551529) has the molecular formula C19H30IN5 and a molecular weight of 455.39 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111551529
Molecular FormulaC19H30IN5
Molecular Weight455.39 g/mol
Exact Mass455.15
IUPAC Name1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(C)(C)C)cc1)NCc1cnn(C)c1.I
InChIInChI=1S/C19H29N5.HI/c1-19(2,3)17-8-6-15(7-9-17)10-11-21-18(20-4)22-12-16-13-23-24(5)14-16;/h6-9,13-14H,10-12H2,1-5H3,(H2,20,21,22);1H
InChIKeyXXRVXLZYIRDAPY-UHFFFAOYSA-N
XLogP3.24
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111197149
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111230418
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135104
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268500
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111197405
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111941013
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111843478
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111197406
1-(3-methoxypropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 110973580
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111892084
1-[2-(4-tert-butylphenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111892212
1-(cyclopropylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111551664

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111551529) is 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(C(C)(C)C)cc1)NCc1cnn(C)c1.I.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is XXRVXLZYIRDAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5.HI/c1-19(2,3)17-8-6-15(7-9-17)10-11-21-18(20-4)22-12-16-13-23-24(5)14-16;/h6-9,13-14H,10-12H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 455.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111551529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).