(2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one

C21H23ClN2O2 — CID 28863395

IUPAC(2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
SMILESCC(C)c1ccc(/C=C2/Oc3ccc(Cl)cc3N(CCCN)C2=O)cc1
InChIInChI=1S/C21H23ClN2O2/c1-14(2)16-6-4-15(5-7-16)12-20-21(25)24(11-3-10-23)18-13-17(22)8-9-19(18)26-20/h4-9,12-14H,3,10-11,23H2,1-2H3/b20-12+
InChIKeyVYETYUGXPIFUIU-UDWIEESQSA-N
MW370.88 g/mol
LogP4.58
Rot. Bonds5

About (2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one

(2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one (PubChem CID 28863395) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is (2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
PubChem CID28863395
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name(2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
SMILESCC(C)c1ccc(/C=C2/Oc3ccc(Cl)cc3N(CCCN)C2=O)cc1
InChIInChI=1S/C21H23ClN2O2/c1-14(2)16-6-4-15(5-7-16)12-20-21(25)24(11-3-10-23)18-13-17(22)8-9-19(18)26-20/h4-9,12-14H,3,10-11,23H2,1-2H3/b20-12+
InChIKeyVYETYUGXPIFUIU-UDWIEESQSA-N
XLogP4.58
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.58
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-(3-aminopropyl)-6-chloro-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864355
(2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one
CID 28864188
(2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863772
(2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862471
(2E)-4-(3-aminopropyl)-6-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863996
(2E)-4-(4-aminobutyl)-2-benzylidene-6-methyl-1,4-benzoxazin-3-one
CID 28862936
(2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863470
(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 28863817
2-[(2E)-6-methyl-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-4-yl]acetic acid
CID 28863382
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048
(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 28863827
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-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one (CID 28863395) is (2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one is CC(C)c1ccc(/C=C2/Oc3ccc(Cl)cc3N(CCCN)C2=O)cc1.
What is the InChIKey of (2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one?
The InChIKey is VYETYUGXPIFUIU-UDWIEESQSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c1-14(2)16-6-4-15(5-7-16)12-20-21(25)24(11-3-10-23)18-13-17(22)8-9-19(18)26-20/h4-9,12-14H,3,10-11,23H2,1-2H3/b20-12+.
What are the key properties of (2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one?
(2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one has a molecular weight of 370.88 g/mol, XLogP of 4.58, 5 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-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one is sourced from PubChem (CID 28863395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).