2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C18H37N3O2 — CID 111773344

IUPAC2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(/NCCCOCC1CCOCC1)NC(C)CCC(C)C
InChIInChI=1S/C18H37N3O2/c1-15(2)6-7-16(3)21-18(19-4)20-10-5-11-23-14-17-8-12-22-13-9-17/h15-17H,5-14H2,1-4H3,(H2,19,20,21)
InChIKeyVCZSFLBJXKFFBG-UHFFFAOYSA-N
MW327.51 g/mol
LogP2.81
Rot. Bonds10

About 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111773344) has the molecular formula C18H37N3O2 and a molecular weight of 327.51 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111773344
Molecular FormulaC18H37N3O2
Molecular Weight327.51 g/mol
Exact Mass327.29
IUPAC Name2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(/NCCCOCC1CCOCC1)NC(C)CCC(C)C
InChIInChI=1S/C18H37N3O2/c1-15(2)6-7-16(3)21-18(19-4)20-10-5-11-23-14-17-8-12-22-13-9-17/h15-17H,5-14H2,1-4H3,(H2,19,20,21)
InChIKeyVCZSFLBJXKFFBG-UHFFFAOYSA-N
XLogP2.81
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 52.81
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

1-(1-methoxypropan-2-yl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111773916
1-heptan-2-yl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111773175
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648225
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002553
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642764
N-butan-2-yl-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111643169
1-(cyclooctylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642760
1-(2-butoxyethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644024
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204562
1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643701
1-[3-(dimethylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643659
1-(3-cyclopentylpropyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642003

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111773344) is 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is C/N=C(/NCCCOCC1CCOCC1)NC(C)CCC(C)C.
What is the InChIKey of 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is VCZSFLBJXKFFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O2/c1-15(2)6-7-16(3)21-18(19-4)20-10-5-11-23-14-17-8-12-22-13-9-17/h15-17H,5-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 327.51 g/mol, XLogP of 2.81, 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-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111773344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).