1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C23H39IN6O — CID 111018122

IUPAC1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CC(=O)N2CCN(c3ccccc3)CC2)NCC)CC1.I
InChIInChI=1S/C23H38N6O.HI/c1-3-12-27-13-10-20(11-14-27)26-23(24-4-2)25-19-22(30)29-17-15-28(16-18-29)21-8-6-5-7-9-21;/h5-9,20H,3-4,10-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyLSJRTOTVRLBUIO-UHFFFAOYSA-N
MW542.51 g/mol
LogP2.38
Rot. Bonds7

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

1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111018122) has the molecular formula C23H39IN6O and a molecular weight of 542.51 g/mol. Its IUPAC name is 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111018122
Molecular FormulaC23H39IN6O
Molecular Weight542.51 g/mol
Exact Mass542.22
IUPAC Name1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CC(=O)N2CCN(c3ccccc3)CC2)NCC)CC1.I
InChIInChI=1S/C23H38N6O.HI/c1-3-12-27-13-10-20(11-14-27)26-23(24-4-2)25-19-22(30)29-17-15-28(16-18-29)21-8-6-5-7-9-21;/h5-9,20H,3-4,10-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyLSJRTOTVRLBUIO-UHFFFAOYSA-N
XLogP2.38
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 52.38
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-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111749770
1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019118
1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318855
ethyl 4-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329323
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019095
1-ethyl-3-(2-methylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111178687
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111190517
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111978191
1-(3-butoxypropyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111240020
1-ethyl-2-[3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318459
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 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111018122) is 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/CC(=O)N2CCN(c3ccccc3)CC2)NCC)CC1.I.
What is the InChIKey of 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is LSJRTOTVRLBUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O.HI/c1-3-12-27-13-10-20(11-14-27)26-23(24-4-2)25-19-22(30)29-17-15-28(16-18-29)21-8-6-5-7-9-21;/h5-9,20H,3-4,10-19H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 542.51 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111018122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).