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

C23H40N6O — CID 111315256

IUPAC1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESC/N=C(/NCCN1CCN(Cc2ccccc2)CC1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C23H40N6O/c1-23(2,29-15-17-30-18-16-29)20-26-22(24-3)25-9-10-27-11-13-28(14-12-27)19-21-7-5-4-6-8-21/h4-8H,9-20H2,1-3H3,(H2,24,25,26)
InChIKeyDWMYCOIFLSAQMY-UHFFFAOYSA-N
MW416.61 g/mol
LogP1.08
Rot. Bonds8

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

1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111315256) 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]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111315256
Molecular FormulaC23H40N6O
Molecular Weight416.61 g/mol
Exact Mass416.33
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESC/N=C(/NCCN1CCN(Cc2ccccc2)CC1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C23H40N6O/c1-23(2,29-15-17-30-18-16-29)20-26-22(24-3)25-9-10-27-11-13-28(14-12-27)19-21-7-5-4-6-8-21/h4-8H,9-20H2,1-3H3,(H2,24,25,26)
InChIKeyDWMYCOIFLSAQMY-UHFFFAOYSA-N
XLogP1.08
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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

1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111619338
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111314364
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111964812
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315185
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-morpholin-4-ylethyl)guanidine
CID 111062892
1-(2-hydroxy-2-phenylpropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111823554
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005903
2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenylethyl)guanidine
CID 111022923
2-(4-benzylpiperazin-1-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 46491153
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111869208
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474461
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111765418

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111315256) is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is C/N=C(/NCCN1CCN(Cc2ccccc2)CC1)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is DWMYCOIFLSAQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O/c1-23(2,29-15-17-30-18-16-29)20-26-22(24-3)25-9-10-27-11-13-28(14-12-27)19-21-7-5-4-6-8-21/h4-8H,9-20H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 416.61 g/mol, XLogP of 1.08, 8 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]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111315256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).