N-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide

C17H20N4O5 — CID 4078312

IUPACN-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
SMILESCC(C)CCN(CC(=O)Nc1ccon1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O5/c1-12(2)6-8-20(11-16(22)18-15-7-9-26-19-15)17(23)13-4-3-5-14(10-13)21(24)25/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H,18,19,22)
InChIKeyISWVAJONJLGIOU-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.71
Rot. Bonds8

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

N-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide (PubChem CID 4078312) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is N-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
PubChem CID4078312
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC NameN-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
SMILESCC(C)CCN(CC(=O)Nc1ccon1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O5/c1-12(2)6-8-20(11-16(22)18-15-7-9-26-19-15)17(23)13-4-3-5-14(10-13)21(24)25/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H,18,19,22)
InChIKeyISWVAJONJLGIOU-UHFFFAOYSA-N
XLogP2.71
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
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

2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(1,2-oxazol-3-yl)acetamide
CID 42937133
4-hexyl-N-(3-methylbutyl)-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 4087378
N-[2-(dimethylamino)ethyl]-3-fluoro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 42771590
N-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 4054596
N-(3-methylbutyl)-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]cyclopropanecarboxamide
CID 4087473
2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 42769043
4-methyl-N-(2-methylpropyl)-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 42769081
2-[3-methylbutyl(methylsulfonyl)amino]-N-(1,2-oxazol-3-yl)acetamide
CID 42771763
N-(furan-2-ylmethyl)-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 1124594
4-chloro-N-(3-ethoxypropyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 3431758
N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide
CID 3531708
3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid
CID 82326044

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide?
The IUPAC name of N-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide (CID 4078312) is N-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide.
What is the SMILES notation for N-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide?
The canonical SMILES for N-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide is CC(C)CCN(CC(=O)Nc1ccon1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide?
The InChIKey is ISWVAJONJLGIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-12(2)6-8-20(11-16(22)18-15-7-9-26-19-15)17(23)13-4-3-5-14(10-13)21(24)25/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H,18,19,22).
What are the key properties of N-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide?
N-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide has a molecular weight of 360.37 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide is sourced from PubChem (CID 4078312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).