1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C19H30IN5 — CID 111619240

IUPAC1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCC(C)(C)Cc1ccccc1.I
InChIInChI=1S/C19H29N5.HI/c1-19(2,15-17-9-5-4-6-10-17)16-22-18(20-3)21-11-7-13-24-14-8-12-23-24;/h4-6,8-10,12,14H,7,11,13,15-16H2,1-3H3,(H2,20,21,22);1H
InChIKeyVOGXKIVYBRWPHN-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.33
Rot. Bonds8

About 1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111619240) has the molecular formula C19H30IN5 and a molecular weight of 455.39 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111619240
Molecular FormulaC19H30IN5
Molecular Weight455.39 g/mol
Exact Mass455.15
IUPAC Name1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCC(C)(C)Cc1ccccc1.I
InChIInChI=1S/C19H29N5.HI/c1-19(2,15-17-9-5-4-6-10-17)16-22-18(20-3)21-11-7-13-24-14-8-12-23-24;/h4-6,8-10,12,14H,7,11,13,15-16H2,1-3H3,(H2,20,21,22);1H
InChIKeyVOGXKIVYBRWPHN-UHFFFAOYSA-N
XLogP3.33
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111619241
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905088
1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111619132
1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903725
2-methyl-1-[3-(N-methylanilino)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904512
N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111904534
1-tert-butyl-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110967371
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111244602
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111583564
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905049
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905826
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971292

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111619240) is 1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCC(C)(C)Cc1ccccc1.I.
What is the InChIKey of 1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is VOGXKIVYBRWPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5.HI/c1-19(2,15-17-9-5-4-6-10-17)16-22-18(20-3)21-11-7-13-24-14-8-12-23-24;/h4-6,8-10,12,14H,7,11,13,15-16H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 455.39 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111619240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).