3-(4-tert-butylphenyl)-N-[2-[(dimethylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]prop-2-enamide

C24H31N3O2 — CID 76617158

IUPAC3-(4-tert-butylphenyl)-N-[2-[(dimethylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]prop-2-enamide
SMILESCN(C)CC1CNc2cc(NC(=O)C=Cc3ccc(C(C)(C)C)cc3)ccc2O1
InChIInChI=1S/C24H31N3O2/c1-24(2,3)18-9-6-17(7-10-18)8-13-23(28)26-19-11-12-22-21(14-19)25-15-20(29-22)16-27(4)5/h6-14,20,25H,15-16H2,1-5H3,(H,26,28)
InChIKeyOWIBWVSXHMCBLI-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.37
Rot. Bonds5

About 3-(4-tert-butylphenyl)-N-[2-[(dimethylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]prop-2-enamide

3-(4-tert-butylphenyl)-N-[2-[(dimethylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]prop-2-enamide (PubChem CID 76617158) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[2-[(dimethylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[2-[(dimethylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]prop-2-enamide
PubChem CID76617158
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name3-(4-tert-butylphenyl)-N-[2-[(dimethylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]prop-2-enamide
SMILESCN(C)CC1CNc2cc(NC(=O)C=Cc3ccc(C(C)(C)C)cc3)ccc2O1
InChIInChI=1S/C24H31N3O2/c1-24(2,3)18-9-6-17(7-10-18)8-13-23(28)26-19-11-12-22-21(14-19)25-15-20(29-22)16-27(4)5/h6-14,20,25H,15-16H2,1-5H3,(H,26,28)
InChIKeyOWIBWVSXHMCBLI-UHFFFAOYSA-N
XLogP4.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[2-[(dimethylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]prop-2-enamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[2-[(dimethylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]prop-2-enamide (CID 76617158) is 3-(4-tert-butylphenyl)-N-[2-[(dimethylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]prop-2-enamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[2-[(dimethylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]prop-2-enamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[2-[(dimethylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]prop-2-enamide is CN(C)CC1CNc2cc(NC(=O)C=Cc3ccc(C(C)(C)C)cc3)ccc2O1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[2-[(dimethylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]prop-2-enamide?
The InChIKey is OWIBWVSXHMCBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-24(2,3)18-9-6-17(7-10-18)8-13-23(28)26-19-11-12-22-21(14-19)25-15-20(29-22)16-27(4)5/h6-14,20,25H,15-16H2,1-5H3,(H,26,28).
What are the key properties of 3-(4-tert-butylphenyl)-N-[2-[(dimethylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]prop-2-enamide?
3-(4-tert-butylphenyl)-N-[2-[(dimethylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]prop-2-enamide has a molecular weight of 393.53 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[2-[(dimethylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]prop-2-enamide is sourced from PubChem (CID 76617158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).