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

C17H20N4O6 — CID 4054596

IUPACN-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCOCCCN(CC(=O)Nc1cc(C)on1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O6/c1-12-9-15(19-27-12)18-16(22)11-20(7-4-8-26-2)17(23)13-5-3-6-14(10-13)21(24)25/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H,18,19,22)
InChIKeyJLAQVVWESZEPIF-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.01
Rot. Bonds9

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

N-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 4054596) has the molecular formula C17H20N4O6 and a molecular weight of 376.37 g/mol. Its IUPAC name is N-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID4054596
Molecular FormulaC17H20N4O6
Molecular Weight376.37 g/mol
Exact Mass376.14
IUPAC NameN-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCOCCCN(CC(=O)Nc1cc(C)on1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O6/c1-12-9-15(19-27-12)18-16(22)11-20(7-4-8-26-2)17(23)13-5-3-6-14(10-13)21(24)25/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H,18,19,22)
InChIKeyJLAQVVWESZEPIF-UHFFFAOYSA-N
XLogP2.01
TPSA127.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(3-methoxypropyl)-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 3339655
N-(3-methoxypropyl)-2-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 3524677
N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzamide
CID 872142
N-(2-methoxyethyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]naphthalene-2-carboxamide
CID 42768952
2-methoxy-N-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 4147660
N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzamide
CID 42759868
N-ethyl-3-methoxy-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 814442
N-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 4078312
ethyl 2-[[3-methoxypropyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]carbamoyl]amino]acetate
CID 3475616
N-[2-(dimethylamino)ethyl]-4-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 42770327
N-[2-(diethylamino)ethyl]-3-methoxy-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]benzamide
CID 4080843
2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4165943

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide (CID 4054596) is N-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide is COCCCN(CC(=O)Nc1cc(C)on1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is JLAQVVWESZEPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O6/c1-12-9-15(19-27-12)18-16(22)11-20(7-4-8-26-2)17(23)13-5-3-6-14(10-13)21(24)25/h3,5-6,9-10H,4,7-8,11H2,1-2H3,(H,18,19,22).
What are the key properties of N-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide?
N-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 376.37 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 4054596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).