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

C19H30IN5O — CID 136925713

IUPAC1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCC(=O)N1CCN(c2ccccc2)CC1)NCC.I
InChIInChI=1S/C19H29N5O.HI/c1-3-11-21-19(20-4-2)22-12-10-18(25)24-15-13-23(14-16-24)17-8-6-5-7-9-17;/h3,5-9H,1,4,10-16H2,2H3,(H2,20,21,22);1H
InChIKeyWIYZARXEEMDCQP-UHFFFAOYSA-N
MW471.39 g/mol
LogP2.08
Rot. Bonds7

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

1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136925713) has the molecular formula C19H30IN5O and a molecular weight of 471.39 g/mol. Its IUPAC name is 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID136925713
Molecular FormulaC19H30IN5O
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC Name1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCC(=O)N1CCN(c2ccccc2)CC1)NCC.I
InChIInChI=1S/C19H29N5O.HI/c1-3-11-21-19(20-4-2)22-12-10-18(25)24-15-13-23(14-16-24)17-8-6-5-7-9-17;/h3,5-9H,1,4,10-16H2,2H3,(H2,20,21,22);1H
InChIKeyWIYZARXEEMDCQP-UHFFFAOYSA-N
XLogP2.08
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 52.08
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-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine
CID 110981133
2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981322
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-phenylpiperazine-1-carboximidamide
CID 110961443
1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318855
2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110953399
N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111211833
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111169985
1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350551
1-ethyl-3-(2-methylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111178687
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-prop-2-ynylguanidine
CID 136921745
2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111365357

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide (CID 136925713) is 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CCC(=O)N1CCN(c2ccccc2)CC1)NCC.I.
What is the InChIKey of 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is WIYZARXEEMDCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.HI/c1-3-11-21-19(20-4-2)22-12-10-18(25)24-15-13-23(14-16-24)17-8-6-5-7-9-17;/h3,5-9H,1,4,10-16H2,2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136925713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).