2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine

C17H36N4O — CID 111580092

IUPAC2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCCCCC(C)C)NCCCCN1CCOCC1
InChIInChI=1S/C17H36N4O/c1-16(2)8-4-5-9-19-17(18-3)20-10-6-7-11-21-12-14-22-15-13-21/h16H,4-15H2,1-3H3,(H2,18,19,20)
InChIKeySBEYFCUVWHAMCN-UHFFFAOYSA-N
MW312.50 g/mol
LogP2.09
Rot. Bonds10

About 2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine

2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine (PubChem CID 111580092) has the molecular formula C17H36N4O and a molecular weight of 312.50 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine
PubChem CID111580092
Molecular FormulaC17H36N4O
Molecular Weight312.50 g/mol
Exact Mass312.29
IUPAC Name2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCCCCC(C)C)NCCCCN1CCOCC1
InChIInChI=1S/C17H36N4O/c1-16(2)8-4-5-9-19-17(18-3)20-10-6-7-11-21-12-14-22-15-13-21/h16H,4-15H2,1-3H3,(H2,18,19,20)
InChIKeySBEYFCUVWHAMCN-UHFFFAOYSA-N
XLogP2.09
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 52.09
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-methyl-1-(2-methylpropyl)-3-(4-morpholin-4-ylbutyl)guanidine
CID 111178514
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(5-methylhexyl)guanidine
CID 111580194
2-methyl-1-(4-morpholin-4-ylbutyl)-3-propylguanidine
CID 111227293
2-methyl-1-(5-methylhexyl)-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111579931
2-methyl-1-(5-methylhexyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111579591
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111405835
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204601
2-methyl-1-(4-morpholin-4-ylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318144
1-hexyl-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111023845
2-methyl-1-(5-methylhexyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111580346
2-methyl-1-(4-morpholin-4-ylbutyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171777
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-(7-methyloctyl)guanidine
CID 111204618

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine (CID 111580092) is 2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine is C/N=C(\NCCCCC(C)C)NCCCCN1CCOCC1.
What is the InChIKey of 2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine?
The InChIKey is SBEYFCUVWHAMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O/c1-16(2)8-4-5-9-19-17(18-3)20-10-6-7-11-21-12-14-22-15-13-21/h16H,4-15H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine?
2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine has a molecular weight of 312.50 g/mol, XLogP of 2.09, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexyl)-3-(4-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111580092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).