2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine

C18H30N4O — CID 110952780

IUPAC2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCCCN1CCOCC1
InChIInChI=1S/C18H30N4O/c1-2-19-18(21-16-17-8-4-3-5-9-17)20-10-6-7-11-22-12-14-23-15-13-22/h3-5,8-9H,2,6-7,10-16H2,1H3,(H2,19,20,21)
InChIKeyVYZHHDRIFKIKKK-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.85
Rot. Bonds8

About 2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine

2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine (PubChem CID 110952780) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
PubChem CID110952780
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCCCN1CCOCC1
InChIInChI=1S/C18H30N4O/c1-2-19-18(21-16-17-8-4-3-5-9-17)20-10-6-7-11-22-12-14-23-15-13-22/h3-5,8-9H,2,6-7,10-16H2,1H3,(H2,19,20,21)
InChIKeyVYZHHDRIFKIKKK-UHFFFAOYSA-N
XLogP1.85
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 110953548
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110953547
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111232483
2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110952797
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-(3-phenylpropyl)guanidine
CID 111199504
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972285
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111259085
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
2-(2,2-diphenylethyl)-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111357126
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-(3-phenylpropyl)guanidine
CID 110972271
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111174210

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine (CID 110952780) is 2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine is CCN/C(=N\Cc1ccccc1)NCCCCN1CCOCC1.
What is the InChIKey of 2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine?
The InChIKey is VYZHHDRIFKIKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-2-19-18(21-16-17-8-4-3-5-9-17)20-10-6-7-11-22-12-14-23-15-13-22/h3-5,8-9H,2,6-7,10-16H2,1H3,(H2,19,20,21).
What are the key properties of 2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine?
2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine has a molecular weight of 318.46 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 110952780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).