1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

C18H29N5O2 — CID 111894873

IUPAC1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCCOCC
InChIInChI=1S/C18H29N5O2/c1-3-19-18(21-10-12-25-4-2)22-13-15-5-7-16(8-6-15)23-11-9-20-17(24)14-23/h5-8H,3-4,9-14H2,1-2H3,(H,20,24)(H2,19,21,22)
InChIKeyQJFDHZQETMPGQK-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.71
Rot. Bonds8

About 1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (PubChem CID 111894873) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
PubChem CID111894873
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCCOCC
InChIInChI=1S/C18H29N5O2/c1-3-19-18(21-10-12-25-4-2)22-13-15-5-7-16(8-6-15)23-11-9-20-17(24)14-23/h5-8H,3-4,9-14H2,1-2H3,(H,20,24)(H2,19,21,22)
InChIKeyQJFDHZQETMPGQK-UHFFFAOYSA-N
XLogP0.71
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110978665
1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111160708
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111718168
2-benzyl-1-ethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954066
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111339473
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295616
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403108
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863667
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111216855
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111953549
1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111256333
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111892763

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (CID 111894873) is 1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCCOCC.
What is the InChIKey of 1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The InChIKey is QJFDHZQETMPGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-3-19-18(21-10-12-25-4-2)22-13-15-5-7-16(8-6-15)23-11-9-20-17(24)14-23/h5-8H,3-4,9-14H2,1-2H3,(H,20,24)(H2,19,21,22).
What are the key properties of 1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine has a molecular weight of 347.46 g/mol, XLogP of 0.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111894873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).