2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide

C19H30IN5 — CID 110949289

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NC(C)c1ccccc1.I
InChIInChI=1S/C19H29N5.HI/c1-5-20-19(22-17(4)18-10-7-6-8-11-18)21-12-9-13-24-16(3)14-15(2)23-24;/h6-8,10-11,14,17H,5,9,12-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyPTAUVIZEISRWKB-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.82
Rot. Bonds7

About 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide

2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110949289) has the molecular formula C19H30IN5 and a molecular weight of 455.39 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110949289
Molecular FormulaC19H30IN5
Molecular Weight455.39 g/mol
Exact Mass455.15
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NC(C)c1ccccc1.I
InChIInChI=1S/C19H29N5.HI/c1-5-20-19(22-17(4)18-10-7-6-8-11-18)21-12-9-13-24-16(3)14-15(2)23-24;/h6-8,10-11,14,17H,5,9,12-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyPTAUVIZEISRWKB-UHFFFAOYSA-N
XLogP3.82
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.82
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-[5-(diethylamino)pentan-2-yl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine;hydroiodide
CID 110999192
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200165
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134993
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111541787
1-ethyl-3-(1-phenylethyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 110949760
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-phenoxypropyl)guanidine
CID 111278571
1-ethyl-2-[2-(6-methyl-3-pyridinyl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545744
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine
CID 111280341
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925838
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948955
1-[3-(benzenesulfonyl)propyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111278473
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[3-(N-methylanilino)propyl]guanidine
CID 111278119

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide (CID 110949289) is 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CCCn1nc(C)cc1C)NC(C)c1ccccc1.I.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is PTAUVIZEISRWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5.HI/c1-5-20-19(22-17(4)18-10-7-6-8-11-18)21-12-9-13-24-16(3)14-15(2)23-24;/h6-8,10-11,14,17H,5,9,12-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide?
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 455.39 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110949289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).