1-(1-methoxypropan-2-yl)-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine

C16H27N3O — CID 111234435

IUPAC1-(1-methoxypropan-2-yl)-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1c(C)cc(C)cc1C)NC(C)COC
InChIInChI=1S/C16H27N3O/c1-11-7-12(2)15(13(3)8-11)9-18-16(17-5)19-14(4)10-20-6/h7-8,14H,9-10H2,1-6H3,(H2,17,18,19)
InChIKeyWKKDPDLOXDCOBZ-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.31
Rot. Bonds5

About 1-(1-methoxypropan-2-yl)-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine

1-(1-methoxypropan-2-yl)-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine (PubChem CID 111234435) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine
PubChem CID111234435
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-(1-methoxypropan-2-yl)-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1c(C)cc(C)cc1C)NC(C)COC
InChIInChI=1S/C16H27N3O/c1-11-7-12(2)15(13(3)8-11)9-18-16(17-5)19-14(4)10-20-6/h7-8,14H,9-10H2,1-6H3,(H2,17,18,19)
InChIKeyWKKDPDLOXDCOBZ-UHFFFAOYSA-N
XLogP2.31
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-fluoro-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235851
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,6-trimethylphenyl)methyl]guanidine;hydroiodide
CID 111235058
1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine
CID 111788239
1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234878
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111773840
1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111236534
1-(furan-2-ylmethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111235087
methyl 2-methoxy-5-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111236987
1-(2-methoxyethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237010
1-[(2,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235942
1-[(2-methoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235112
1-[[3-(dimethylamino)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 75420922

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine (CID 111234435) is 1-(1-methoxypropan-2-yl)-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine is C/N=C(/NCc1c(C)cc(C)cc1C)NC(C)COC.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine?
The InChIKey is WKKDPDLOXDCOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-11-7-12(2)15(13(3)8-11)9-18-16(17-5)19-14(4)10-20-6/h7-8,14H,9-10H2,1-6H3,(H2,17,18,19).
What are the key properties of 1-(1-methoxypropan-2-yl)-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine?
1-(1-methoxypropan-2-yl)-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-methyl-3-[(2,4,6-trimethylphenyl)methyl]guanidine is sourced from PubChem (CID 111234435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).