N-[(3,4-dichlorophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide

C20H19Cl2N3O5 — CID 52701024

IUPACN-[(3,4-dichlorophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H19Cl2N3O5/c1-12(2)23(9-13-3-5-15(21)16(22)7-13)19(26)10-24-17-8-14(25(28)29)4-6-18(17)30-11-20(24)27/h3-8,12H,9-11H2,1-2H3
InChIKeyHJBSVDAMAGBLSS-UHFFFAOYSA-N
MW452.29 g/mol
LogP4.06
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide

N-[(3,4-dichlorophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide (PubChem CID 52701024) has the molecular formula C20H19Cl2N3O5 and a molecular weight of 452.29 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
PubChem CID52701024
Molecular FormulaC20H19Cl2N3O5
Molecular Weight452.29 g/mol
Exact Mass451.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
SMILESCC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H19Cl2N3O5/c1-12(2)23(9-13-3-5-15(21)16(22)7-13)19(26)10-24-17-8-14(25(28)29)4-6-18(17)30-11-20(24)27/h3-8,12H,9-11H2,1-2H3
InChIKeyHJBSVDAMAGBLSS-UHFFFAOYSA-N
XLogP4.06
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
CID 119190409
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 17430908
N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 51231471
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9092085
N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24628961
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N,N-dimethyl-3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 11323826
N-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24546622

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide (CID 52701024) is N-[(3,4-dichlorophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide is CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide?
The InChIKey is HJBSVDAMAGBLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O5/c1-12(2)23(9-13-3-5-15(21)16(22)7-13)19(26)10-24-17-8-14(25(28)29)4-6-18(17)30-11-20(24)27/h3-8,12H,9-11H2,1-2H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide?
N-[(3,4-dichlorophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide has a molecular weight of 452.29 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide is sourced from PubChem (CID 52701024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).