2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide

C19H23ClN4O5 — CID 4126821

IUPAC2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide
SMILESCCCCCCN(CC(=O)Nc1cc(C)on1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H23ClN4O5/c1-3-4-5-6-9-23(12-18(25)21-17-10-13(2)29-22-17)19(26)15-8-7-14(24(27)28)11-16(15)20/h7-8,10-11H,3-6,9,12H2,1-2H3,(H,21,22,25)
InChIKeyIZKRHGYZDNMBCZ-UHFFFAOYSA-N
MW422.87 g/mol
LogP4.21
Rot. Bonds10

About 2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide

2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 4126821) has the molecular formula C19H23ClN4O5 and a molecular weight of 422.87 g/mol. Its IUPAC name is 2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide
PubChem CID4126821
Molecular FormulaC19H23ClN4O5
Molecular Weight422.87 g/mol
Exact Mass422.14
IUPAC Name2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide
SMILESCCCCCCN(CC(=O)Nc1cc(C)on1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H23ClN4O5/c1-3-4-5-6-9-23(12-18(25)21-17-10-13(2)29-22-17)19(26)15-8-7-14(24(27)28)11-16(15)20/h7-8,10-11H,3-6,9,12H2,1-2H3,(H,21,22,25)
InChIKeyIZKRHGYZDNMBCZ-UHFFFAOYSA-N
XLogP4.21
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.21
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-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 42769043
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
2-[butylcarbamoyl(hexyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3653296
2-[ethylcarbamoyl(pentyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3516799
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-pentylpropanamide
CID 24715041
N-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 4054596
2-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 42771440
N-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]nonanamide
CID 5121720
2-[2-(diethylamino)ethyl-[(4-nitrophenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 42770460
2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 7927462
N-butyl-4-fluoro-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 4307508

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide (CID 4126821) is 2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide is CCCCCCN(CC(=O)Nc1cc(C)on1)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide?
The InChIKey is IZKRHGYZDNMBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O5/c1-3-4-5-6-9-23(12-18(25)21-17-10-13(2)29-22-17)19(26)15-8-7-14(24(27)28)11-16(15)20/h7-8,10-11H,3-6,9,12H2,1-2H3,(H,21,22,25).
What are the key properties of 2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide?
2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 422.87 g/mol, XLogP of 4.21, 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-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 4126821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).