(2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one

C20H22N2O2 — CID 28863996

IUPAC(2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one
SMILESCc1cccc(/C=C2/Oc3ccc(C)cc3N(CCCN)C2=O)c1
InChIInChI=1S/C20H22N2O2/c1-14-5-3-6-16(11-14)13-19-20(23)22(10-4-9-21)17-12-15(2)7-8-18(17)24-19/h3,5-8,11-13H,4,9-10,21H2,1-2H3/b19-13+
InChIKeyCNVAHSGAZASBJF-CPNJWEJPSA-N
MW322.41 g/mol
LogP3.42
Rot. Bonds4

About (2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one

(2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one (PubChem CID 28863996) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one
PubChem CID28863996
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one
SMILESCc1cccc(/C=C2/Oc3ccc(C)cc3N(CCCN)C2=O)c1
InChIInChI=1S/C20H22N2O2/c1-14-5-3-6-16(11-14)13-19-20(23)22(10-4-9-21)17-12-15(2)7-8-18(17)24-19/h3,5-8,11-13H,4,9-10,21H2,1-2H3/b19-13+
InChIKeyCNVAHSGAZASBJF-CPNJWEJPSA-N
XLogP3.42
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.42
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

(2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one
CID 28862936
(2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one
CID 28864188
(2E)-4-(3-aminopropyl)-6-chloro-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864355
(2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864361
2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28864101
2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28864098
2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28862926
(2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863395
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048
(2E)-7-amino-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863982
(2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862471
2-[(2E)-2-[(4-chlorophenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28863751

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one (CID 28863996) is (2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one is Cc1cccc(/C=C2/Oc3ccc(C)cc3N(CCCN)C2=O)c1.
What is the InChIKey of (2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one?
The InChIKey is CNVAHSGAZASBJF-CPNJWEJPSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-14-5-3-6-16(11-14)13-19-20(23)22(10-4-9-21)17-12-15(2)7-8-18(17)24-19/h3,5-8,11-13H,4,9-10,21H2,1-2H3/b19-13+.
What are the key properties of (2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one?
(2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one has a molecular weight of 322.41 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one is sourced from PubChem (CID 28863996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).