N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

C20H19Cl2N3O5 — CID 46598838

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCC(c1ccc(Cl)cc1Cl)N(C)C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H19Cl2N3O5/c1-12(15-7-5-13(21)10-16(15)22)23(2)19(26)4-3-9-24-17-8-6-14(25(28)29)11-18(17)30-20(24)27/h5-8,10-12H,3-4,9H2,1-2H3
InChIKeyIIGJZXXTMFEWIR-UHFFFAOYSA-N
MW452.29 g/mol
LogP4.81
Rot. Bonds7

About N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 46598838) has the molecular formula C20H19Cl2N3O5 and a molecular weight of 452.29 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
PubChem CID46598838
Molecular FormulaC20H19Cl2N3O5
Molecular Weight452.29 g/mol
Exact Mass451.07
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCC(c1ccc(Cl)cc1Cl)N(C)C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H19Cl2N3O5/c1-12(15-7-5-13(21)10-16(15)22)23(2)19(26)4-3-9-24-17-8-6-14(25(28)29)11-18(17)30-20(24)27/h5-8,10-12H,3-4,9H2,1-2H3
InChIKeyIIGJZXXTMFEWIR-UHFFFAOYSA-N
XLogP4.81
TPSA98.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-[1-(2,4-dichlorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364629
2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid
CID 119202590
N-(4-chloro-2-methylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 26702338
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
4-chloro-N,N-dimethyl-3-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
CID 38956227
(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
CID 119360021
3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 55724319
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
(2,4,6-trichlorophenyl) 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55374488
N-[(2-chlorophenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9209788
N-[(2-chlorophenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 78795070
N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55659144

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 46598838) is N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is CC(c1ccc(Cl)cc1Cl)N(C)C(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
The InChIKey is IIGJZXXTMFEWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O5/c1-12(15-7-5-13(21)10-16(15)22)23(2)19(26)4-3-9-24-17-8-6-14(25(28)29)11-18(17)30-20(24)27/h5-8,10-12H,3-4,9H2,1-2H3.
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?
N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 452.29 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 46598838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).