1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine

C23H40N6O — CID 111021679

IUPAC1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H40N6O/c1-3-24-23(26-19-21(2)29-15-17-30-18-16-29)25-9-10-27-11-13-28(14-12-27)20-22-7-5-4-6-8-22/h4-8,21H,3,9-20H2,1-2H3,(H2,24,25,26)
InChIKeyNDAUBIAHVRYGTE-UHFFFAOYSA-N
MW416.61 g/mol
LogP1.08
Rot. Bonds9

About 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine

1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine (PubChem CID 111021679) has the molecular formula C23H40N6O and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
PubChem CID111021679
Molecular FormulaC23H40N6O
Molecular Weight416.61 g/mol
Exact Mass416.33
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H40N6O/c1-3-24-23(26-19-21(2)29-15-17-30-18-16-29)25-9-10-27-11-13-28(14-12-27)20-22-7-5-4-6-8-22/h4-8,21H,3,9-20H2,1-2H3,(H2,24,25,26)
InChIKeyNDAUBIAHVRYGTE-UHFFFAOYSA-N
XLogP1.08
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-benzyl-N-ethyl-N'-(2-morpholin-4-ylpropyl)piperazine-1-carboximidamide
CID 110959577
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111021240
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111188142
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 110953548
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111021180
1-(3-anilinopropyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021154
1,3-diethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110915060
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110953547
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021774
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111188097
1-ethyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(2-morpholin-4-ylpropyl)guanidine
CID 111789038
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971961

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine (CID 111021679) is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)N1CCOCC1)NCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
The InChIKey is NDAUBIAHVRYGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O/c1-3-24-23(26-19-21(2)29-15-17-30-18-16-29)25-9-10-27-11-13-28(14-12-27)20-22-7-5-4-6-8-22/h4-8,21H,3,9-20H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine has a molecular weight of 416.61 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111021679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).