4-acetyl-N-(3-bromo-5-chloro-2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H18BrClN2O4 — CID 43041024

IUPAC4-acetyl-N-(3-bromo-5-chloro-2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1c(Br)cc(Cl)cc1NC(=O)C1CN(C(C)=O)c2ccccc2O1
InChIInChI=1S/C19H18BrClN2O4/c1-3-26-18-13(20)8-12(21)9-14(18)22-19(25)17-10-23(11(2)24)15-6-4-5-7-16(15)27-17/h4-9,17H,3,10H2,1-2H3,(H,22,25)
InChIKeyAJLNHCGJJJUGBD-UHFFFAOYSA-N
MW453.72 g/mol
LogP4.25
Rot. Bonds4

About 4-acetyl-N-(3-bromo-5-chloro-2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-acetyl-N-(3-bromo-5-chloro-2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43041024) has the molecular formula C19H18BrClN2O4 and a molecular weight of 453.72 g/mol. Its IUPAC name is 4-acetyl-N-(3-bromo-5-chloro-2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(3-bromo-5-chloro-2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID43041024
Molecular FormulaC19H18BrClN2O4
Molecular Weight453.72 g/mol
Exact Mass452.01
IUPAC Name4-acetyl-N-(3-bromo-5-chloro-2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCOc1c(Br)cc(Cl)cc1NC(=O)C1CN(C(C)=O)c2ccccc2O1
InChIInChI=1S/C19H18BrClN2O4/c1-3-26-18-13(20)8-12(21)9-14(18)22-19(25)17-10-23(11(2)24)15-6-4-5-7-16(15)27-17/h4-9,17H,3,10H2,1-2H3,(H,22,25)
InChIKeyAJLNHCGJJJUGBD-UHFFFAOYSA-N
XLogP4.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.72
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-N-(3-bromo-5-chloro-2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

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Related Compounds

4-acetyl-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17499891
(2S)-4-acetyl-N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41095791
4-acetyl-N-(3,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43029722
4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
(2S)-4-acetyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51640478
ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083
4-acetyl-N-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194453
N-(3-bromo-5-chloro-2-ethoxyphenyl)-2-chlorobenzamide
CID 30208430
(2S)-4-acetyl-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41323984
(2R)-4-acetyl-N-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25340998
(2S)-4-acetyl-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41138132
4-acetyl-N-[4-(diethylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42896036

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-bromo-5-chloro-2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-acetyl-N-(3-bromo-5-chloro-2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43041024) is 4-acetyl-N-(3-bromo-5-chloro-2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(3-bromo-5-chloro-2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(3-bromo-5-chloro-2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCOc1c(Br)cc(Cl)cc1NC(=O)C1CN(C(C)=O)c2ccccc2O1.
What is the InChIKey of 4-acetyl-N-(3-bromo-5-chloro-2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is AJLNHCGJJJUGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN2O4/c1-3-26-18-13(20)8-12(21)9-14(18)22-19(25)17-10-23(11(2)24)15-6-4-5-7-16(15)27-17/h4-9,17H,3,10H2,1-2H3,(H,22,25).
What are the key properties of 4-acetyl-N-(3-bromo-5-chloro-2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-acetyl-N-(3-bromo-5-chloro-2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 453.72 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-bromo-5-chloro-2-ethoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43041024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).