1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine

C21H43N5O — CID 111021067

IUPAC1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCCCN1CC(C)CC(C)C1
InChIInChI=1S/C21H43N5O/c1-5-22-21(24-15-20(4)26-10-12-27-13-11-26)23-8-6-7-9-25-16-18(2)14-19(3)17-25/h18-20H,5-17H2,1-4H3,(H2,22,23,24)
InChIKeyQWVSFPGSLIDRAQ-UHFFFAOYSA-N
MW381.61 g/mol
LogP2.02
Rot. Bonds9

About 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine

1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine (PubChem CID 111021067) has the molecular formula C21H43N5O and a molecular weight of 381.61 g/mol. Its IUPAC name is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
PubChem CID111021067
Molecular FormulaC21H43N5O
Molecular Weight381.61 g/mol
Exact Mass381.35
IUPAC Name1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCCCN1CC(C)CC(C)C1
InChIInChI=1S/C21H43N5O/c1-5-22-21(24-15-20(4)26-10-12-27-13-11-26)23-8-6-7-9-25-16-18(2)14-19(3)17-25/h18-20H,5-17H2,1-4H3,(H2,22,23,24)
InChIKeyQWVSFPGSLIDRAQ-UHFFFAOYSA-N
XLogP2.02
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.61
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657862
1,3-diethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110915060
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111021240
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715131
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021484
1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021927
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972920
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111573833
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111022096
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111936689
1-tert-butyl-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110964681
1-ethyl-3-(3-methylbutan-2-yl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111000702

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine (CID 111021067) is 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)N1CCOCC1)NCCCCN1CC(C)CC(C)C1.
What is the InChIKey of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
The InChIKey is QWVSFPGSLIDRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5O/c1-5-22-21(24-15-20(4)26-10-12-27-13-11-26)23-8-6-7-9-25-16-18(2)14-19(3)17-25/h18-20H,5-17H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine has a molecular weight of 381.61 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111021067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).