2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide

C18H21ClN4O5 — CID 42769043

IUPAC2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
SMILESCCCCCCN(CC(=O)Nc1ccon1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H21ClN4O5/c1-2-3-4-5-9-22(12-17(24)20-16-8-10-28-21-16)18(25)14-7-6-13(23(26)27)11-15(14)19/h6-8,10-11H,2-5,9,12H2,1H3,(H,20,21,24)
InChIKeyJXVVYOIQHIZYDB-UHFFFAOYSA-N
MW408.84 g/mol
LogP3.90
Rot. Bonds10

About 2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide

2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide (PubChem CID 42769043) has the molecular formula C18H21ClN4O5 and a molecular weight of 408.84 g/mol. Its IUPAC name is 2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
PubChem CID42769043
Molecular FormulaC18H21ClN4O5
Molecular Weight408.84 g/mol
Exact Mass408.12
IUPAC Name2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
SMILESCCCCCCN(CC(=O)Nc1ccon1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H21ClN4O5/c1-2-3-4-5-9-22(12-17(24)20-16-8-10-28-21-16)18(25)14-7-6-13(23(26)27)11-15(14)19/h6-8,10-11H,2-5,9,12H2,1H3,(H,20,21,24)
InChIKeyJXVVYOIQHIZYDB-UHFFFAOYSA-N
XLogP3.90
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 4126821
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
2-[ethylcarbamoyl(hexyl)amino]-N-(1,2-oxazol-3-yl)acetamide
CID 3628865
4-butyl-N-hexyl-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 3705087
N-hexyl-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]heptanamide
CID 42663984
4-chloro-N-(3-ethoxypropyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 3431758
N-butyl-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]nonanamide
CID 4075259
N-hexyl-2,2-dimethyl-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]propanamide
CID 42769041
N-butyl-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]heptanamide
CID 42663973
2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 42771440
N-hexyl-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]cyclopropanecarboxamide
CID 5064786

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide?
The IUPAC name of 2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide (CID 42769043) is 2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide.
What is the SMILES notation for 2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide?
The canonical SMILES for 2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide is CCCCCCN(CC(=O)Nc1ccon1)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide?
The InChIKey is JXVVYOIQHIZYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O5/c1-2-3-4-5-9-22(12-17(24)20-16-8-10-28-21-16)18(25)14-7-6-13(23(26)27)11-15(14)19/h6-8,10-11H,2-5,9,12H2,1H3,(H,20,21,24).
What are the key properties of 2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide?
2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide has a molecular weight of 408.84 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide is sourced from PubChem (CID 42769043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).