1-butan-2-yl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine

C16H27N3O3 — CID 110945852

IUPAC1-butan-2-yl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
SMILESCCC(C)N/C(=N\C)NCc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C16H27N3O3/c1-7-11(2)19-16(17-3)18-10-13-14(21-5)8-12(20-4)9-15(13)22-6/h8-9,11H,7,10H2,1-6H3,(H2,17,18,19)
InChIKeyJIUKBMNXRCJBDF-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.18
Rot. Bonds7

About 1-butan-2-yl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine

1-butan-2-yl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine (PubChem CID 110945852) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
PubChem CID110945852
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name1-butan-2-yl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
SMILESCCC(C)N/C(=N\C)NCc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C16H27N3O3/c1-7-11(2)19-16(17-3)18-10-13-14(21-5)8-12(20-4)9-15(13)22-6/h8-9,11H,7,10H2,1-6H3,(H2,17,18,19)
InChIKeyJIUKBMNXRCJBDF-UHFFFAOYSA-N
XLogP2.18
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.18
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

2-methyl-1-propan-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111124976
1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111545496
2-methyl-1-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 110982769
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111879797
2-methyl-1-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110982768
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111233205
1-butan-2-yl-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 110943255
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111881735
1-[(2,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235942
1-butan-2-yl-3-[2-(4-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111545198
1-butan-2-yl-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110945665
1-butan-2-yl-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 110945322

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-butan-2-yl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine (CID 110945852) is 1-butan-2-yl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine is CCC(C)N/C(=N\C)NCc1c(OC)cc(OC)cc1OC.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine?
The InChIKey is JIUKBMNXRCJBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-7-11(2)19-16(17-3)18-10-13-14(21-5)8-12(20-4)9-15(13)22-6/h8-9,11H,7,10H2,1-6H3,(H2,17,18,19).
What are the key properties of 1-butan-2-yl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine?
1-butan-2-yl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine has a molecular weight of 309.41 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 110945852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).