methyl 2,4,6-tritert-butyl-N-methylbenzenecarboximidate

C21H35NO — CID 18630331

IUPACmethyl 2,4,6-tritert-butyl-N-methylbenzenecarboximidate
SMILESC/N=C(\OC)c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C21H35NO/c1-19(2,3)14-12-15(20(4,5)6)17(18(22-10)23-11)16(13-14)21(7,8)9/h12-13H,1-11H3/b22-18-
InChIKeyMXQHBMVTDNKLHJ-PYCFMQQDSA-N
MW317.52 g/mol
LogP5.60
Rot. Bonds1

About methyl 2,4,6-tritert-butyl-N-methylbenzenecarboximidate

methyl 2,4,6-tritert-butyl-N-methylbenzenecarboximidate (PubChem CID 18630331) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is methyl 2,4,6-tritert-butyl-N-methylbenzenecarboximidate.

Molecular Properties

Compound Namemethyl 2,4,6-tritert-butyl-N-methylbenzenecarboximidate
PubChem CID18630331
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Namemethyl 2,4,6-tritert-butyl-N-methylbenzenecarboximidate
SMILESC/N=C(\OC)c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C21H35NO/c1-19(2,3)14-12-15(20(4,5)6)17(18(22-10)23-11)16(13-14)21(7,8)9/h12-13H,1-11H3/b22-18-
InChIKeyMXQHBMVTDNKLHJ-PYCFMQQDSA-N
XLogP5.60
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2,4,6-tritert-butyl-N-methylbenzenecarboximidate?
The IUPAC name of methyl 2,4,6-tritert-butyl-N-methylbenzenecarboximidate (CID 18630331) is methyl 2,4,6-tritert-butyl-N-methylbenzenecarboximidate.
What is the SMILES notation for methyl 2,4,6-tritert-butyl-N-methylbenzenecarboximidate?
The canonical SMILES for methyl 2,4,6-tritert-butyl-N-methylbenzenecarboximidate is C/N=C(\OC)c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of methyl 2,4,6-tritert-butyl-N-methylbenzenecarboximidate?
The InChIKey is MXQHBMVTDNKLHJ-PYCFMQQDSA-N. The full InChI is InChI=1S/C21H35NO/c1-19(2,3)14-12-15(20(4,5)6)17(18(22-10)23-11)16(13-14)21(7,8)9/h12-13H,1-11H3/b22-18-.
What are the key properties of methyl 2,4,6-tritert-butyl-N-methylbenzenecarboximidate?
methyl 2,4,6-tritert-butyl-N-methylbenzenecarboximidate has a molecular weight of 317.52 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,6-tritert-butyl-N-methylbenzenecarboximidate is sourced from PubChem (CID 18630331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).