2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide

C15H20ClN3O3 — CID 39067406

IUPAC2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide
SMILESCN(C)CCCNC(=O)CN1CC(=O)Oc2ccc(Cl)cc21
InChIInChI=1S/C15H20ClN3O3/c1-18(2)7-3-6-17-14(20)9-19-10-15(21)22-13-5-4-11(16)8-12(13)19/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,17,20)
InChIKeyWWHYRFGIZYCCNI-UHFFFAOYSA-N
MW325.80 g/mol
LogP1.13
Rot. Bonds6

About 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide

2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 39067406) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide
PubChem CID39067406
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide
SMILESCN(C)CCCNC(=O)CN1CC(=O)Oc2ccc(Cl)cc21
InChIInChI=1S/C15H20ClN3O3/c1-18(2)7-3-6-17-14(20)9-19-10-15(21)22-13-5-4-11(16)8-12(13)19/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,17,20)
InChIKeyWWHYRFGIZYCCNI-UHFFFAOYSA-N
XLogP1.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide?
The IUPAC name of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide (CID 39067406) is 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide.
What is the SMILES notation for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide?
The canonical SMILES for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide is CN(C)CCCNC(=O)CN1CC(=O)Oc2ccc(Cl)cc21.
What is the InChIKey of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide?
The InChIKey is WWHYRFGIZYCCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-18(2)7-3-6-17-14(20)9-19-10-15(21)22-13-5-4-11(16)8-12(13)19/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,17,20).
What are the key properties of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide?
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 325.80 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 39067406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).