2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide

C18H28IN5O — CID 110981322

IUPAC2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCC(=O)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C18H27N5O.HI/c1-3-10-20-18(19-2)21-11-9-17(24)23-14-12-22(13-15-23)16-7-5-4-6-8-16;/h3-8H,1,9-15H2,2H3,(H2,19,20,21);1H
InChIKeyOWJHGWOGHAMQKX-UHFFFAOYSA-N
MW457.36 g/mol
LogP1.69
Rot. Bonds6

About 2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide

2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110981322) has the molecular formula C18H28IN5O and a molecular weight of 457.36 g/mol. Its IUPAC name is 2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID110981322
Molecular FormulaC18H28IN5O
Molecular Weight457.36 g/mol
Exact Mass457.13
IUPAC Name2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCC(=O)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C18H27N5O.HI/c1-3-10-20-18(19-2)21-11-9-17(24)23-14-12-22(13-15-23)16-7-5-4-6-8-16;/h3-8H,1,9-15H2,2H3,(H2,19,20,21);1H
InChIKeyOWJHGWOGHAMQKX-UHFFFAOYSA-N
XLogP1.69
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 51.69
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyethyl)-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110940839
1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925713
2-methyl-1-(2-methylcyclopropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111961272
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325373
1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111266609
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111339898
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111876242
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide
CID 111228438
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111897643
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine
CID 110981133
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111558798
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111932347

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide (CID 110981322) is 2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCCC(=O)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of 2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is OWJHGWOGHAMQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.HI/c1-3-10-20-18(19-2)21-11-9-17(24)23-14-12-22(13-15-23)16-7-5-4-6-8-16;/h3-8H,1,9-15H2,2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide?
2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110981322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).