1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine

C25H32N6O — CID 110996097

IUPAC1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C25H32N6O/c1-2-26-25(27-13-12-20-18-28-23-11-7-6-10-22(20)23)29-19-24(32)31-16-14-30(15-17-31)21-8-4-3-5-9-21/h3-11,18,28H,2,12-17,19H2,1H3,(H2,26,27,29)
InChIKeyVFDFUVHJTODQKR-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.61
Rot. Bonds7

About 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine

1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (PubChem CID 110996097) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
PubChem CID110996097
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C25H32N6O/c1-2-26-25(27-13-12-20-18-28-23-11-7-6-10-22(20)23)29-19-24(32)31-16-14-30(15-17-31)21-8-4-3-5-9-21/h3-11,18,28H,2,12-17,19H2,1H3,(H2,26,27,29)
InChIKeyVFDFUVHJTODQKR-UHFFFAOYSA-N
XLogP2.61
TPSA75.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110996572
2-[2-(1H-indol-3-yl)ethylamino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002111
N-[2-(1H-indol-3-yl)ethyl]-2-oxo-2-(4-phenylpiperazin-1-yl)acetamide
CID 44892225
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111791088
tert-butyl N-[2-[[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883727
1-ethyl-3-(3-methoxypropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 110974660
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369
1-ethyl-3-(2-methylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111178687
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-prop-2-enylguanidine
CID 110981133
1-(4-ethoxybutyl)-3-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111945463
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111826703

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (CID 110996097) is 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is CCN/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is VFDFUVHJTODQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O/c1-2-26-25(27-13-12-20-18-28-23-11-7-6-10-22(20)23)29-19-24(32)31-16-14-30(15-17-31)21-8-4-3-5-9-21/h3-11,18,28H,2,12-17,19H2,1H3,(H2,26,27,29).
What are the key properties of 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 432.57 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 110996097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).