(2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one

C17H16ClN3O2 — CID 28862471

IUPAC(2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
SMILESNCCCN1C(=O)/C(=C\c2ccccn2)Oc2ccc(Cl)cc21
InChIInChI=1S/C17H16ClN3O2/c18-12-5-6-15-14(10-12)21(9-3-7-19)17(22)16(23-15)11-13-4-1-2-8-20-13/h1-2,4-6,8,10-11H,3,7,9,19H2/b16-11+
InChIKeyPWUQJIUIIMGWRN-LFIBNONCSA-N
MW329.79 g/mol
LogP2.85
Rot. Bonds4

About (2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one

(2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one (PubChem CID 28862471) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is (2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
PubChem CID28862471
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name(2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
SMILESNCCCN1C(=O)/C(=C\c2ccccn2)Oc2ccc(Cl)cc21
InChIInChI=1S/C17H16ClN3O2/c18-12-5-6-15-14(10-12)21(9-3-7-19)17(22)16(23-15)11-13-4-1-2-8-20-13/h1-2,4-6,8,10-11H,3,7,9,19H2/b16-11+
InChIKeyPWUQJIUIIMGWRN-LFIBNONCSA-N
XLogP2.85
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-6-amino-4-(3-phenylpropyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862573
(2E)-6-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862559
(2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863395
(2E)-4-(3-aminopropyl)-6-chloro-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864355
(2E)-7-amino-4-pentyl-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862507
(2E)-7-amino-4-[(3-chlorophenyl)methyl]-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862516
(2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863772
(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-morpholin-4-yl-2-oxoethyl)-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862606
2-[(2E)-6-amino-3-oxo-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)acetamide
CID 28862598
(2E)-4-(3-aminopropyl)-2-[(4-ethylphenyl)methylidene]-6-methyl-1,4-benzoxazin-3-one
CID 28864188

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one (CID 28862471) is (2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one is NCCCN1C(=O)/C(=C\c2ccccn2)Oc2ccc(Cl)cc21.
What is the InChIKey of (2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one?
The InChIKey is PWUQJIUIIMGWRN-LFIBNONCSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c18-12-5-6-15-14(10-12)21(9-3-7-19)17(22)16(23-15)11-13-4-1-2-8-20-13/h1-2,4-6,8,10-11H,3,7,9,19H2/b16-11+.
What are the key properties of (2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one?
(2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one has a molecular weight of 329.79 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(3-aminopropyl)-6-chloro-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28862471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).