2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate

C23H26ClN3O5 — CID 39059626

IUPAC2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C23H26ClN3O5/c1-3-26(4-2)11-12-31-23(30)16-5-8-18(9-6-16)25-21(28)14-27-15-22(29)32-20-10-7-17(24)13-19(20)27/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,25,28)
InChIKeyMGSWQIRMLQMIBA-UHFFFAOYSA-N
MW459.93 g/mol
LogP3.20
Rot. Bonds9

About 2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate

2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate (PubChem CID 39059626) has the molecular formula C23H26ClN3O5 and a molecular weight of 459.93 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
PubChem CID39059626
Molecular FormulaC23H26ClN3O5
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Name2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)cc1
InChIInChI=1S/C23H26ClN3O5/c1-3-26(4-2)11-12-31-23(30)16-5-8-18(9-6-16)25-21(28)14-27-15-22(29)32-20-10-7-17(24)13-19(20)27/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,25,28)
InChIKeyMGSWQIRMLQMIBA-UHFFFAOYSA-N
XLogP3.20
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide
CID 39059714
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 39059772
ethyl 4-[[2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39059882
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-hydroxyphenyl)acetamide
CID 39059506
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 39059719
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)acetamide
CID 39067403
N-(5-acetamido-2-methoxyphenyl)-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 56761541
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 39067359
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 39069724
N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059348
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 39059673

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate (CID 39059626) is 2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)CN2CC(=O)Oc3ccc(Cl)cc32)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
The InChIKey is MGSWQIRMLQMIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O5/c1-3-26(4-2)11-12-31-23(30)16-5-8-18(9-6-16)25-21(28)14-27-15-22(29)32-20-10-7-17(24)13-19(20)27/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,25,28).
What are the key properties of 2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate has a molecular weight of 459.93 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate is sourced from PubChem (CID 39059626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).