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

C16H26IN5O — CID 111088896

IUPAC2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/CC(=O)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C16H25N5O.HI/c1-2-8-18-16(17)19-13-15(22)21-11-9-20(10-12-21)14-6-4-3-5-7-14;/h3-7H,2,8-13H2,1H3,(H3,17,18,19);1H
InChIKeyTTYMCVFUMXKPQV-UHFFFAOYSA-N
MW431.32 g/mol
LogP1.27
Rot. Bonds5

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

2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propylguanidine;hydroiodide (PubChem CID 111088896) has the molecular formula C16H26IN5O and a molecular weight of 431.32 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propylguanidine;hydroiodide
PubChem CID111088896
Molecular FormulaC16H26IN5O
Molecular Weight431.32 g/mol
Exact Mass431.12
IUPAC Name2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/CC(=O)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C16H25N5O.HI/c1-2-8-18-16(17)19-13-15(22)21-11-9-20(10-12-21)14-6-4-3-5-7-14;/h3-7H,2,8-13H2,1H3,(H3,17,18,19);1H
InChIKeyTTYMCVFUMXKPQV-UHFFFAOYSA-N
XLogP1.27
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 51.27
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

1-(2-methylprop-2-enyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111088953
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-propylguanidine;hydroiodide
CID 111600377
2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111092108
1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
1-cyclopentyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 119120815
4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111088954
4-phenyl-N-propylpiperazine-1-carboxamide
CID 4597533
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-propylguanidine;hydroiodide
CID 111228438
1-ethyl-3-(2-methylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111178687
1-(3-butoxypropyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111240020
1-ethyl-3-(3-methoxypropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 110974660
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine
CID 110981133

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propylguanidine;hydroiodide?
The IUPAC name of 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propylguanidine;hydroiodide (CID 111088896) is 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propylguanidine;hydroiodide?
The canonical SMILES for 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propylguanidine;hydroiodide is CCCN/C(N)=N/CC(=O)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propylguanidine;hydroiodide?
The InChIKey is TTYMCVFUMXKPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O.HI/c1-2-8-18-16(17)19-13-15(22)21-11-9-20(10-12-21)14-6-4-3-5-7-14;/h3-7H,2,8-13H2,1H3,(H3,17,18,19);1H.
What are the key properties of 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propylguanidine;hydroiodide?
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propylguanidine;hydroiodide has a molecular weight of 431.32 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propylguanidine;hydroiodide is sourced from PubChem (CID 111088896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).