1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine

C21H42N6O2 — CID 111936253

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
SMILESCCC(CC)C(CN/C(=N\C)NCCN1CCN(C(C)=O)CC1)N1CCOCC1
InChIInChI=1S/C21H42N6O2/c1-5-19(6-2)20(27-13-15-29-16-14-27)17-24-21(22-4)23-7-8-25-9-11-26(12-10-25)18(3)28/h19-20H,5-17H2,1-4H3,(H2,22,23,24)
InChIKeyRYQSFEHCUCWKSV-UHFFFAOYSA-N
MW410.61 g/mol
LogP0.45
Rot. Bonds9

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine (PubChem CID 111936253) has the molecular formula C21H42N6O2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
PubChem CID111936253
Molecular FormulaC21H42N6O2
Molecular Weight410.61 g/mol
Exact Mass410.34
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
SMILESCCC(CC)C(CN/C(=N\C)NCCN1CCN(C(C)=O)CC1)N1CCOCC1
InChIInChI=1S/C21H42N6O2/c1-5-19(6-2)20(27-13-15-29-16-14-27)17-24-21(22-4)23-7-8-25-9-11-26(12-10-25)18(3)28/h19-20H,5-17H2,1-4H3,(H2,22,23,24)
InChIKeyRYQSFEHCUCWKSV-UHFFFAOYSA-N
XLogP0.45
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 50.45
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-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-propylguanidine
CID 111228651
3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111936273
1-[2-[ethyl(methyl)amino]ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
CID 111936296
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111936904
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111936614
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111936630
1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111936251
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188316
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977398
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
CID 109396385
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111056108
1-[3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111936731

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine (CID 111936253) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine is CCC(CC)C(CN/C(=N\C)NCCN1CCN(C(C)=O)CC1)N1CCOCC1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
The InChIKey is RYQSFEHCUCWKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O2/c1-5-19(6-2)20(27-13-15-29-16-14-27)17-24-21(22-4)23-7-8-25-9-11-26(12-10-25)18(3)28/h19-20H,5-17H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine has a molecular weight of 410.61 g/mol, XLogP of 0.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine is sourced from PubChem (CID 111936253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).