2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

C19H30IN5 — CID 111171988

IUPAC2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Cn1cccn1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C19H29N5.HI/c1-16(15-24-13-7-12-22-24)14-21-19(20-3)23-17(2)10-11-18-8-5-4-6-9-18;/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3,(H2,20,21,23);1H
InChIKeyUXDJPHVFKXFCOV-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.32
Rot. Bonds8

About 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111171988) has the molecular formula C19H30IN5 and a molecular weight of 455.39 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111171988
Molecular FormulaC19H30IN5
Molecular Weight455.39 g/mol
Exact Mass455.15
IUPAC Name2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)Cn1cccn1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C19H29N5.HI/c1-16(15-24-13-7-12-22-24)14-21-19(20-3)23-17(2)10-11-18-8-5-4-6-9-18;/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3,(H2,20,21,23);1H
InChIKeyUXDJPHVFKXFCOV-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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-benzyl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110954641
1-heptan-2-yl-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111195875
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
CID 111212906
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111197250
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111358453
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172280
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111396166
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855877
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111217893
2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111772758
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420934
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909754

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111171988) is 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is C/N=C(\NCC(C)Cn1cccn1)NC(C)CCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is UXDJPHVFKXFCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5.HI/c1-16(15-24-13-7-12-22-24)14-21-19(20-3)23-17(2)10-11-18-8-5-4-6-9-18;/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3,(H2,20,21,23);1H.
What are the key properties of 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 455.39 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111171988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).