N-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide

C21H22N2O3 — CID 154861927

IUPACN-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2CC(CC)Oc3ccccc32)cc1
InChIInChI=1S/C21H22N2O3/c1-3-17-14-23(18-7-5-6-8-19(18)26-17)21(25)16-11-9-15(10-12-16)13-22-20(24)4-2/h4-12,17H,2-3,13-14H2,1H3,(H,22,24)
InChIKeyLRMZQNJIDWYQMC-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.31
Rot. Bonds5

About N-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide

N-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide (PubChem CID 154861927) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide
PubChem CID154861927
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2CC(CC)Oc3ccccc32)cc1
InChIInChI=1S/C21H22N2O3/c1-3-17-14-23(18-7-5-6-8-19(18)26-17)21(25)16-11-9-15(10-12-16)13-22-20(24)4-2/h4-12,17H,2-3,13-14H2,1H3,(H,22,24)
InChIKeyLRMZQNJIDWYQMC-UHFFFAOYSA-N
XLogP3.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(1-ethyl-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166411170
N-benzyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239456
methyl 3-[(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]propanoate
CID 46272188
N-[[4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]acetamide
CID 43071892
N-benzyl-4-[4-[ethylsulfonyl(methyl)amino]benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133260877
N-[(3-methyl-2H-1,4-benzodioxin-3-yl)methyl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 166411153
(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-prop-2-enoxyphenyl)methanone
CID 51065339
N-[[4-(3-methyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]methyl]prop-2-enamide
CID 166406452
[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 99816943
(4,6-dimethoxypyrimidin-2-yl)-(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 136561116
N-[[4-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenyl]methyl]prop-2-enamide
CID 166410478
N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 61251310

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide (CID 154861927) is N-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(C(=O)N2CC(CC)Oc3ccccc32)cc1.
What is the InChIKey of N-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide?
The InChIKey is LRMZQNJIDWYQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-17-14-23(18-7-5-6-8-19(18)26-17)21(25)16-11-9-15(10-12-16)13-22-20(24)4-2/h4-12,17H,2-3,13-14H2,1H3,(H,22,24).
What are the key properties of N-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide?
N-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 154861927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).