1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C17H29IN6O2 — CID 111092227

IUPAC1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCC(=O)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C17H28N6O2.HI/c1-14(13-25-2)21-17(18)20-8-6-16(24)23-11-9-22(10-12-23)15-5-3-4-7-19-15;/h3-5,7,14H,6,8-13H2,1-2H3,(H3,18,20,21);1H
InChIKeyVWCBZRVVZIAQKM-UHFFFAOYSA-N
MW476.36 g/mol
LogP0.68
Rot. Bonds7

About 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111092227) has the molecular formula C17H29IN6O2 and a molecular weight of 476.36 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111092227
Molecular FormulaC17H29IN6O2
Molecular Weight476.36 g/mol
Exact Mass476.14
IUPAC Name1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCC(=O)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C17H28N6O2.HI/c1-14(13-25-2)21-17(18)20-8-6-16(24)23-11-9-22(10-12-23)15-5-3-4-7-19-15;/h3-5,7,14H,6,8-13H2,1-2H3,(H3,18,20,21);1H
InChIKeyVWCBZRVVZIAQKM-UHFFFAOYSA-N
XLogP0.68
TPSA96.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111092227) is 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is COCC(C)N/C(N)=N/CCC(=O)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is VWCBZRVVZIAQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2.HI/c1-14(13-25-2)21-17(18)20-8-6-16(24)23-11-9-22(10-12-23)15-5-3-4-7-19-15;/h3-5,7,14H,6,8-13H2,1-2H3,(H3,18,20,21);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111092227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).