methyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate

C18H25N3O3 — CID 71658404

IUPACmethyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2o/c(=N\C(C)(C)C)c(NC(C)(C)C)nc2c1
InChIInChI=1S/C18H25N3O3/c1-17(2,3)20-14-15(21-18(4,5)6)24-13-9-8-11(16(22)23-7)10-12(13)19-14/h8-10H,1-7H3,(H,19,20)/b21-15-
InChIKeySACSYPZMBWSRMK-QNGOZBTKSA-N
MW331.42 g/mol
LogP3.52
Rot. Bonds2

About methyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate

methyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate (PubChem CID 71658404) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate
PubChem CID71658404
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Namemethyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2o/c(=N\C(C)(C)C)c(NC(C)(C)C)nc2c1
InChIInChI=1S/C18H25N3O3/c1-17(2,3)20-14-15(21-18(4,5)6)24-13-9-8-11(16(22)23-7)10-12(13)19-14/h8-10H,1-7H3,(H,19,20)/b21-15-
InChIKeySACSYPZMBWSRMK-QNGOZBTKSA-N
XLogP3.52
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate
CID 71657876
methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate
CID 59027145
methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
CID 19917455
N-tert-butyl-2-tert-butyliminopyrido[3,2-b][1,4]oxazin-3-amine
CID 71658552
methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
CID 83949095
methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912
methyl 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-benzoxazole-5-carboxylate
CID 129243235
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate
CID 129309307
methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate
CID 22540306

Frequently Asked Questions

What is the IUPAC name of methyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate (CID 71658404) is methyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate is COC(=O)c1ccc2o/c(=N\C(C)(C)C)c(NC(C)(C)C)nc2c1.
What is the InChIKey of methyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate?
The InChIKey is SACSYPZMBWSRMK-QNGOZBTKSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-17(2,3)20-14-15(21-18(4,5)6)24-13-9-8-11(16(22)23-7)10-12(13)19-14/h8-10H,1-7H3,(H,19,20)/b21-15-.
What are the key properties of methyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate?
methyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 71658404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).