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

C21H40N6O2 — CID 111566967

IUPAC1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESC/N=C(/NCCN1CCN(C(=O)C2CCC2)CC1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C21H40N6O2/c1-21(2,27-13-15-29-16-14-27)17-24-20(22-3)23-7-8-25-9-11-26(12-10-25)19(28)18-5-4-6-18/h18H,4-17H2,1-3H3,(H2,22,23,24)
InChIKeyNYZQFGWMLJKKQH-UHFFFAOYSA-N
MW408.59 g/mol
LogP0.21
Rot. Bonds7

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

1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111566967) has the molecular formula C21H40N6O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111566967
Molecular FormulaC21H40N6O2
Molecular Weight408.59 g/mol
Exact Mass408.32
IUPAC Name1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESC/N=C(/NCCN1CCN(C(=O)C2CCC2)CC1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C21H40N6O2/c1-21(2,27-13-15-29-16-14-27)17-24-20(22-3)23-7-8-25-9-11-26(12-10-25)19(28)18-5-4-6-18/h18H,4-17H2,1-3H3,(H2,22,23,24)
InChIKeyNYZQFGWMLJKKQH-UHFFFAOYSA-N
XLogP0.21
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 50.21
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-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111567065
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315256
N-(2-methyl-2-morpholin-4-ylpropyl)-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
CID 86999608
2-methyl-N-[2-[[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]propanamide
CID 111314282
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111839641
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315185
1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111567248
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111567387
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111784276
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111828674
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111827108
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315120

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111566967) is 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is C/N=C(/NCCN1CCN(C(=O)C2CCC2)CC1)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is NYZQFGWMLJKKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N6O2/c1-21(2,27-13-15-29-16-14-27)17-24-20(22-3)23-7-8-25-9-11-26(12-10-25)19(28)18-5-4-6-18/h18H,4-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 408.59 g/mol, XLogP of 0.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111566967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).