4-[2-(3,4-dichlorophenyl)acetyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H18Cl2N2O3 — CID 17465880

IUPAC4-[2-(3,4-dichlorophenyl)acetyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN(C)C(=O)C1CN(C(=O)Cc2ccc(Cl)c(Cl)c2)c2ccccc2O1
InChIInChI=1S/C19H18Cl2N2O3/c1-22(2)19(25)17-11-23(15-5-3-4-6-16(15)26-17)18(24)10-12-7-8-13(20)14(21)9-12/h3-9,17H,10-11H2,1-2H3
InChIKeyGSTJZZYSXKCPKO-UHFFFAOYSA-N
MW393.27 g/mol
LogP3.42
Rot. Bonds3

About 4-[2-(3,4-dichlorophenyl)acetyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[2-(3,4-dichlorophenyl)acetyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 17465880) has the molecular formula C19H18Cl2N2O3 and a molecular weight of 393.27 g/mol. Its IUPAC name is 4-[2-(3,4-dichlorophenyl)acetyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(3,4-dichlorophenyl)acetyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID17465880
Molecular FormulaC19H18Cl2N2O3
Molecular Weight393.27 g/mol
Exact Mass392.07
IUPAC Name4-[2-(3,4-dichlorophenyl)acetyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCN(C)C(=O)C1CN(C(=O)Cc2ccc(Cl)c(Cl)c2)c2ccccc2O1
InChIInChI=1S/C19H18Cl2N2O3/c1-22(2)19(25)17-11-23(15-5-3-4-6-16(15)26-17)18(24)10-12-7-8-13(20)14(21)9-12/h3-9,17H,10-11H2,1-2H3
InChIKeyGSTJZZYSXKCPKO-UHFFFAOYSA-N
XLogP3.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40986506
methyl (2S)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100797551
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
(2S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945313
4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24509561
(2S)-4-[2-(2,4-dichloro-6-methyl-3-pyridinyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 31751973
(2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 100595132
[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 51467546
(2R)-4-[2-[(3,4-dichlorophenyl)methyl-methylsulfonylamino]acetyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125050675
methyl 4-[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133179770
2-(3-methoxyphenyl)-1-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 27446738
N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239444

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dichlorophenyl)acetyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[2-(3,4-dichlorophenyl)acetyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 17465880) is 4-[2-(3,4-dichlorophenyl)acetyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[2-(3,4-dichlorophenyl)acetyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[2-(3,4-dichlorophenyl)acetyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CN(C)C(=O)C1CN(C(=O)Cc2ccc(Cl)c(Cl)c2)c2ccccc2O1.
What is the InChIKey of 4-[2-(3,4-dichlorophenyl)acetyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is GSTJZZYSXKCPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3/c1-22(2)19(25)17-11-23(15-5-3-4-6-16(15)26-17)18(24)10-12-7-8-13(20)14(21)9-12/h3-9,17H,10-11H2,1-2H3.
What are the key properties of 4-[2-(3,4-dichlorophenyl)acetyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[2-(3,4-dichlorophenyl)acetyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 393.27 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dichlorophenyl)acetyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 17465880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).