2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide

C17H28IN5O — CID 111228438

IUPAC2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCC(=O)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C17H27N5O.HI/c1-3-9-19-17(18-2)20-14-16(23)22-12-10-21(11-13-22)15-7-5-4-6-8-15;/h4-8H,3,9-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyUXHNPFUBKAHWLY-UHFFFAOYSA-N
MW445.35 g/mol
LogP1.53
Rot. Bonds5

About 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide

2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide (PubChem CID 111228438) has the molecular formula C17H28IN5O and a molecular weight of 445.35 g/mol. Its IUPAC name is 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide
PubChem CID111228438
Molecular FormulaC17H28IN5O
Molecular Weight445.35 g/mol
Exact Mass445.13
IUPAC Name2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCC(=O)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C17H27N5O.HI/c1-3-9-19-17(18-2)20-14-16(23)22-12-10-21(11-13-22)15-7-5-4-6-8-15;/h4-8H,3,9-14H2,1-2H3,(H2,18,19,20);1H
InChIKeyUXHNPFUBKAHWLY-UHFFFAOYSA-N
XLogP1.53
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 51.53
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

2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(3-phenylpropyl)guanidine
CID 111200102
1-benzyl-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953222
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373793
2-methyl-1-(3-methylbutan-2-yl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111001358
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111393285
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111533403
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111749873
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111845326
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111389754
1-(2-methoxyethyl)-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110940839
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940523
2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981322

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide (CID 111228438) is 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCC(=O)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide?
The InChIKey is UXHNPFUBKAHWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O.HI/c1-3-9-19-17(18-2)20-14-16(23)22-12-10-21(11-13-22)15-7-5-4-6-8-15;/h4-8H,3,9-14H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide?
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide has a molecular weight of 445.35 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111228438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).