(2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one

C20H22N2O2 — CID 28862936

IUPAC(2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(CCCCN)C(=O)/C(=C\c1ccccc1)O2
InChIInChI=1S/C20H22N2O2/c1-15-9-10-18-17(13-15)22(12-6-5-11-21)20(23)19(24-18)14-16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,11-12,21H2,1H3/b19-14+
InChIKeyPUMOQKWFLFYEFV-XMHGGMMESA-N
MW322.41 g/mol
LogP3.50
Rot. Bonds5

About (2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one

(2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one (PubChem CID 28862936) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one
PubChem CID28862936
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)N(CCCCN)C(=O)/C(=C\c1ccccc1)O2
InChIInChI=1S/C20H22N2O2/c1-15-9-10-18-17(13-15)22(12-6-5-11-21)20(23)19(24-18)14-16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,11-12,21H2,1H3/b19-14+
InChIKeyPUMOQKWFLFYEFV-XMHGGMMESA-N
XLogP3.50
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863996
(2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one
CID 28864188
2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28862926
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048
(2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863772
2-[(2E)-2-[(4-chlorophenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28863751
(2E)-6-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28863092
(2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863395
(2E)-4-(3-aminopropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864361
(2E)-4-(3-aminopropyl)-6-chloro-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864355
3-[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 28863327
2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid
CID 28863382

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one (CID 28862936) is (2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one is Cc1ccc2c(c1)N(CCCCN)C(=O)/C(=C\c1ccccc1)O2.
What is the InChIKey of (2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one?
The InChIKey is PUMOQKWFLFYEFV-XMHGGMMESA-N. The full InChI is InChI=1S/C20H22N2O2/c1-15-9-10-18-17(13-15)22(12-6-5-11-21)20(23)19(24-18)14-16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,11-12,21H2,1H3/b19-14+.
What are the key properties of (2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one?
(2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one has a molecular weight of 322.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 28862936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).