1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine

C18H32N4O2 — CID 111710125

IUPAC1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ncc(C)c(OC)c1C)NCC(OC)C(C)(C)C
InChIInChI=1S/C18H32N4O2/c1-12-9-20-14(13(2)16(12)24-8)10-21-17(19-6)22-11-15(23-7)18(3,4)5/h9,15H,10-11H2,1-8H3,(H2,19,21,22)
InChIKeyAMEQVAFLEGTVCU-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.43
Rot. Bonds6

About 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine

1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine (PubChem CID 111710125) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine
PubChem CID111710125
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ncc(C)c(OC)c1C)NCC(OC)C(C)(C)C
InChIInChI=1S/C18H32N4O2/c1-12-9-20-14(13(2)16(12)24-8)10-21-17(19-6)22-11-15(23-7)18(3,4)5/h9,15H,10-11H2,1-8H3,(H2,19,21,22)
InChIKeyAMEQVAFLEGTVCU-UHFFFAOYSA-N
XLogP2.43
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471729
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204308
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686405
1-[2-(4-fluorophenoxy)propyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111677931
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182695
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111248512
1-[(2-ethylphenyl)methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111636280
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892895
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170283
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939412
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935195
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295849

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine (CID 111710125) is 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine is C/N=C(/NCc1ncc(C)c(OC)c1C)NCC(OC)C(C)(C)C.
What is the InChIKey of 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is AMEQVAFLEGTVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-12-9-20-14(13(2)16(12)24-8)10-21-17(19-6)22-11-15(23-7)18(3,4)5/h9,15H,10-11H2,1-8H3,(H2,19,21,22).
What are the key properties of 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine?
1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 336.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3,3-dimethylbutyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111710125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).