(E)-3-(4-aminophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enamide

C18H17N3O3 — CID 84552139

IUPAC(E)-3-(4-aminophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enamide
SMILESCN1C(=O)COc2cc(NC(=O)/C=C/c3ccc(N)cc3)ccc21
InChIInChI=1S/C18H17N3O3/c1-21-15-8-7-14(10-16(15)24-11-18(21)23)20-17(22)9-4-12-2-5-13(19)6-3-12/h2-10H,11,19H2,1H3,(H,20,22)/b9-4+
InChIKeyRBNWZEBDTUOHNB-RUDMXATFSA-N
MW323.35 g/mol
LogP2.28
Rot. Bonds3

About (E)-3-(4-aminophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enamide

(E)-3-(4-aminophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enamide (PubChem CID 84552139) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enamide
PubChem CID84552139
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(E)-3-(4-aminophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enamide
SMILESCN1C(=O)COc2cc(NC(=O)/C=C/c3ccc(N)cc3)ccc21
InChIInChI=1S/C18H17N3O3/c1-21-15-8-7-14(10-16(15)24-11-18(21)23)20-17(22)9-4-12-2-5-13(19)6-3-12/h2-10H,11,19H2,1H3,(H,20,22)/b9-4+
InChIKeyRBNWZEBDTUOHNB-RUDMXATFSA-N
XLogP2.28
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-aminophenyl)-N-(1-methyl-6-oxo-3-pyridinyl)prop-2-enamide
CID 115343196
4-methyl-7-[(E)-3-phenylprop-2-enoyl]-1,4-benzoxazin-3-one
CID 6449466
(E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide
CID 84553975
(E)-3-(4-aminophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 84551872
1,3-dimethyl-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-2,4-dioxopyrimidine-5-carboxamide
CID 84550997
4-amino-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)butanamide
CID 82501321
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457
ethyl 4-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamoylamino]piperidine-1-carboxylate
CID 72888952
tert-butyl N-[2-[2-[(4-methyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84551855
(E)-3-(4-aminophenyl)-N-(4-chloro-3-methoxyphenyl)prop-2-enamide
CID 107621799
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
2-(2,4-dimethoxyphenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)acetamide
CID 84554768

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enamide (CID 84552139) is (E)-3-(4-aminophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enamide is CN1C(=O)COc2cc(NC(=O)/C=C/c3ccc(N)cc3)ccc21.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enamide?
The InChIKey is RBNWZEBDTUOHNB-RUDMXATFSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-21-15-8-7-14(10-16(15)24-11-18(21)23)20-17(22)9-4-12-2-5-13(19)6-3-12/h2-10H,11,19H2,1H3,(H,20,22)/b9-4+.
What are the key properties of (E)-3-(4-aminophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enamide?
(E)-3-(4-aminophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enamide has a molecular weight of 323.35 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-N-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enamide is sourced from PubChem (CID 84552139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).