(E)-3-(4-tert-butylphenyl)-N-(2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)prop-2-enamide

C23H26N2O3 — CID 89153226

IUPAC(E)-3-(4-tert-butylphenyl)-N-(2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESCN1CC(C=O)Oc2ccc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C23H26N2O3/c1-23(2,3)17-8-5-16(6-9-17)7-12-22(27)24-18-10-11-21-20(13-18)25(4)14-19(15-26)28-21/h5-13,15,19H,14H2,1-4H3,(H,24,27)/b12-7+
InChIKeyORUOKGNVZGYTLL-KPKJPENVSA-N
MW378.47 g/mol
LogP4.03
Rot. Bonds4

About (E)-3-(4-tert-butylphenyl)-N-(2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-(2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)prop-2-enamide (PubChem CID 89153226) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-(2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-(2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)prop-2-enamide
PubChem CID89153226
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-(2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESCN1CC(C=O)Oc2ccc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)cc21
InChIInChI=1S/C23H26N2O3/c1-23(2,3)17-8-5-16(6-9-17)7-12-22(27)24-18-10-11-21-20(13-18)25(4)14-19(15-26)28-21/h5-13,15,19H,14H2,1-4H3,(H,24,27)/b12-7+
InChIKeyORUOKGNVZGYTLL-KPKJPENVSA-N
XLogP4.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylphenyl)-N-(1,3,3-trimethyl-2H-indol-6-yl)prop-2-enamide
CID 68873887
3-(4-tert-butylphenyl)-N-[2-[(dimethylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]prop-2-enamide
CID 76617158
(E)-3-(4-tert-butylphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 6273647
(E)-3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6005295
3-(4-tert-butylphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4157185
N-(4-tert-butylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 4136318
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
(E)-N-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-enamide
CID 39399792
(E)-3-(4-tert-butylphenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 6146604
3-(4-tert-butylphenyl)-N-quinoxalin-6-ylprop-2-enamide
CID 68870920
3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide
CID 5015585
(E)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9145486

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)prop-2-enamide (CID 89153226) is (E)-3-(4-tert-butylphenyl)-N-(2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-(2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-(2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)prop-2-enamide is CN1CC(C=O)Oc2ccc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)cc21.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-(2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)prop-2-enamide?
The InChIKey is ORUOKGNVZGYTLL-KPKJPENVSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-23(2,3)17-8-5-16(6-9-17)7-12-22(27)24-18-10-11-21-20(13-18)25(4)14-19(15-26)28-21/h5-13,15,19H,14H2,1-4H3,(H,24,27)/b12-7+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-(2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-(2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)prop-2-enamide has a molecular weight of 378.47 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-(2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)prop-2-enamide is sourced from PubChem (CID 89153226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).