4-(cyanomethyl)-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

C20H19N3O4 — CID 3222969

IUPAC4-(cyanomethyl)-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCOc1ccccc1NC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2
InChIInChI=1S/C20H19N3O4/c1-20(2)19(25)23(11-10-21)15-12-13(8-9-17(15)27-20)18(24)22-14-6-4-5-7-16(14)26-3/h4-9,12H,11H2,1-3H3,(H,22,24)
InChIKeyQWKRZWDPQFOBSQ-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.98
Rot. Bonds4

About 4-(cyanomethyl)-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide

4-(cyanomethyl)-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 3222969) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID3222969
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name4-(cyanomethyl)-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCOc1ccccc1NC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2
InChIInChI=1S/C20H19N3O4/c1-20(2)19(25)23(11-10-21)15-12-13(8-9-17(15)27-20)18(24)22-14-6-4-5-7-16(14)26-3/h4-9,12H,11H2,1-3H3,(H,22,24)
InChIKeyQWKRZWDPQFOBSQ-UHFFFAOYSA-N
XLogP2.98
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-(cyanomethyl)-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide (CID 3222969) is 4-(cyanomethyl)-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-(cyanomethyl)-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-(cyanomethyl)-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is COc1ccccc1NC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2.
What is the InChIKey of 4-(cyanomethyl)-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is QWKRZWDPQFOBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-20(2)19(25)23(11-10-21)15-12-13(8-9-17(15)27-20)18(24)22-14-6-4-5-7-16(14)26-3/h4-9,12H,11H2,1-3H3,(H,22,24).
What are the key properties of 4-(cyanomethyl)-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide?
4-(cyanomethyl)-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-(2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 3222969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).