1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine

C16H34N4O — CID 111021927

IUPAC1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCC(C)(C)C
InChIInChI=1S/C16H34N4O/c1-6-17-15(18-8-7-16(3,4)5)19-13-14(2)20-9-11-21-12-10-20/h14H,6-13H2,1-5H3,(H2,17,18,19)
InChIKeyMRTMKJBUWYWMJG-UHFFFAOYSA-N
MW298.47 g/mol
LogP1.70
Rot. Bonds6

About 1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine

1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine (PubChem CID 111021927) has the molecular formula C16H34N4O and a molecular weight of 298.47 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
PubChem CID111021927
Molecular FormulaC16H34N4O
Molecular Weight298.47 g/mol
Exact Mass298.27
IUPAC Name1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCC(C)(C)C
InChIInChI=1S/C16H34N4O/c1-6-17-15(18-8-7-16(3,4)5)19-13-14(2)20-9-11-21-12-10-20/h14H,6-13H2,1-5H3,(H2,17,18,19)
InChIKeyMRTMKJBUWYWMJG-UHFFFAOYSA-N
XLogP1.70
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-diethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110915060
1-tert-butyl-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110964681
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111573833
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021484
1-ethyl-3-(3-methylbutan-2-yl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111000702
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111710774
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111718204
1-cyclopropyl-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110987978
1-(3-anilinopropyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021154
1-ethyl-2-(2-methylpropyl)-3-(2-morpholin-4-ylpropyl)guanidine
CID 111021449
1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111760388
1-(2-cycloheptyloxyethyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111576194

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine (CID 111021927) is 1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)N1CCOCC1)NCCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
The InChIKey is MRTMKJBUWYWMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O/c1-6-17-15(18-8-7-16(3,4)5)19-13-14(2)20-9-11-21-12-10-20/h14H,6-13H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine?
1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine has a molecular weight of 298.47 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111021927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).