iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate

C15H21IN2O2 — CID 167589294

IUPACiodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate
SMILESCI.[H]/N=C(\N)c1cc(C(=O)OC)c(C)cc1C1CCC1
InChIInChI=1S/C14H18N2O2.CH3I/c1-8-6-11(9-4-3-5-9)12(13(15)16)7-10(8)14(17)18-2;1-2/h6-7,9H,3-5H2,1-2H3,(H3,15,16);1H3
InChIKeyIFFIUNQEORBHPZ-UHFFFAOYSA-N
MW388.25 g/mol
LogP3.38
Rot. Bonds3

About iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate

iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate (PubChem CID 167589294) has the molecular formula C15H21IN2O2 and a molecular weight of 388.25 g/mol. Its IUPAC name is iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate.

Molecular Properties

Compound Nameiodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate
PubChem CID167589294
Molecular FormulaC15H21IN2O2
Molecular Weight388.25 g/mol
Exact Mass388.06
IUPAC Nameiodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate
SMILESCI.[H]/N=C(\N)c1cc(C(=O)OC)c(C)cc1C1CCC1
InChIInChI=1S/C14H18N2O2.CH3I/c1-8-6-11(9-4-3-5-9)12(13(15)16)7-10(8)14(17)18-2;1-2/h6-7,9H,3-5H2,1-2H3,(H3,15,16);1H3
InChIKeyIFFIUNQEORBHPZ-UHFFFAOYSA-N
XLogP3.38
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate?
The IUPAC name of iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate (CID 167589294) is iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate.
What is the SMILES notation for iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate?
The canonical SMILES for iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate is CI.[H]/N=C(\N)c1cc(C(=O)OC)c(C)cc1C1CCC1.
What is the InChIKey of iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate?
The InChIKey is IFFIUNQEORBHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.CH3I/c1-8-6-11(9-4-3-5-9)12(13(15)16)7-10(8)14(17)18-2;1-2/h6-7,9H,3-5H2,1-2H3,(H3,15,16);1H3.
What are the key properties of iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate?
iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate has a molecular weight of 388.25 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;methyl 5-carbamimidoyl-4-cyclobutyl-2-methylbenzoate is sourced from PubChem (CID 167589294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).