7-amino-2,2-dimethyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one;tert-butyl cyanate

C23H29N3O3 — CID 170748619

IUPAC7-amino-2,2-dimethyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one;tert-butyl cyanate
SMILESCC(C)(C)OC#N.Cc1cccc(CN2C(=O)C(C)(C)Oc3cc(N)ccc32)c1
InChIInChI=1S/C18H20N2O2.C5H9NO/c1-12-5-4-6-13(9-12)11-20-15-8-7-14(19)10-16(15)22-18(2,3)17(20)21;1-5(2,3)7-4-6/h4-10H,11,19H2,1-3H3;1-3H3
InChIKeyPBYRWKHKCKEEBS-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.56
Rot. Bonds2

About 7-amino-2,2-dimethyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one;tert-butyl cyanate

7-amino-2,2-dimethyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one;tert-butyl cyanate (PubChem CID 170748619) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 7-amino-2,2-dimethyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one;tert-butyl cyanate.

Molecular Properties

Compound Name7-amino-2,2-dimethyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one;tert-butyl cyanate
PubChem CID170748619
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name7-amino-2,2-dimethyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one;tert-butyl cyanate
SMILESCC(C)(C)OC#N.Cc1cccc(CN2C(=O)C(C)(C)Oc3cc(N)ccc32)c1
InChIInChI=1S/C18H20N2O2.C5H9NO/c1-12-5-4-6-13(9-12)11-20-15-8-7-14(19)10-16(15)22-18(2,3)17(20)21;1-5(2,3)7-4-6/h4-10H,11,19H2,1-3H3;1-3H3
InChIKeyPBYRWKHKCKEEBS-UHFFFAOYSA-N
XLogP4.56
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2,2-dimethyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one;tert-butyl cyanate?
The IUPAC name of 7-amino-2,2-dimethyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one;tert-butyl cyanate (CID 170748619) is 7-amino-2,2-dimethyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one;tert-butyl cyanate.
What is the SMILES notation for 7-amino-2,2-dimethyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one;tert-butyl cyanate?
The canonical SMILES for 7-amino-2,2-dimethyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one;tert-butyl cyanate is CC(C)(C)OC#N.Cc1cccc(CN2C(=O)C(C)(C)Oc3cc(N)ccc32)c1.
What is the InChIKey of 7-amino-2,2-dimethyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one;tert-butyl cyanate?
The InChIKey is PBYRWKHKCKEEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2.C5H9NO/c1-12-5-4-6-13(9-12)11-20-15-8-7-14(19)10-16(15)22-18(2,3)17(20)21;1-5(2,3)7-4-6/h4-10H,11,19H2,1-3H3;1-3H3.
What are the key properties of 7-amino-2,2-dimethyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one;tert-butyl cyanate?
7-amino-2,2-dimethyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one;tert-butyl cyanate has a molecular weight of 395.50 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,2-dimethyl-4-[(3-methylphenyl)methyl]-1,4-benzoxazin-3-one;tert-butyl cyanate is sourced from PubChem (CID 170748619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).