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

C18H31IN6O — CID 111092171

IUPAC2-(3-methylbutyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCC(C)CC/N=C(\N)NCCC(=O)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C18H30N6O.HI/c1-15(2)6-9-21-18(19)22-10-7-17(25)24-13-11-23(12-14-24)16-5-3-4-8-20-16;/h3-5,8,15H,6-7,9-14H2,1-2H3,(H3,19,21,22);1H
InChIKeyQGDUHXZQPWIFRR-UHFFFAOYSA-N
MW474.39 g/mol
LogP1.69
Rot. Bonds7

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

2-(3-methylbutyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111092171) has the molecular formula C18H31IN6O and a molecular weight of 474.39 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-methylbutyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111092171
Molecular FormulaC18H31IN6O
Molecular Weight474.39 g/mol
Exact Mass474.16
IUPAC Name2-(3-methylbutyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCC(C)CC/N=C(\N)NCCC(=O)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C18H30N6O.HI/c1-15(2)6-9-21-18(19)22-10-7-17(25)24-13-11-23(12-14-24)16-5-3-4-8-20-16;/h3-5,8,15H,6-7,9-14H2,1-2H3,(H3,19,21,22);1H
InChIKeyQGDUHXZQPWIFRR-UHFFFAOYSA-N
XLogP1.69
TPSA86.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]butanamide
CID 51100747
1-(1-methoxypropan-2-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111092227
3-(propan-2-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60854319
2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111092215
2-(2-methoxyethyl)-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 110927938
2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172236
2-(4-aminophenyl)-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]acetamide
CID 119870745
2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111868023
2-benzyl-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 110953404
2-(cyclopropylmethyl)-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111868024
1-(2-methyl-6-propan-2-ylphenyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]urea
CID 51129476
2-methyl-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676657

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-methylbutyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111092171) is 2-(3-methylbutyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-methylbutyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-methylbutyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CC(C)CC/N=C(\N)NCCC(=O)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of 2-(3-methylbutyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is QGDUHXZQPWIFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O.HI/c1-15(2)6-9-21-18(19)22-10-7-17(25)24-13-11-23(12-14-24)16-5-3-4-8-20-16;/h3-5,8,15H,6-7,9-14H2,1-2H3,(H3,19,21,22);1H.
What are the key properties of 2-(3-methylbutyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
2-(3-methylbutyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111092171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).