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

C16H20N4O6 — CID 18162823

IUPAC4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
SMILESCCCNC(=O)CNC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H20N4O6/c1-2-7-17-15(22)10-18-14(21)4-3-8-19-12-6-5-11(20(24)25)9-13(12)26-16(19)23/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,22)(H,18,21)
InChIKeyJZILQONYRMRMBO-UHFFFAOYSA-N
MW364.36 g/mol
LogP0.93
Rot. Bonds9

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

4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide (PubChem CID 18162823) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide.

Molecular Properties

Compound Name4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
PubChem CID18162823
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Name4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
SMILESCCCNC(=O)CNC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H20N4O6/c1-2-7-17-15(22)10-18-14(21)4-3-8-19-12-6-5-11(20(24)25)9-13(12)26-16(19)23/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,22)(H,18,21)
InChIKeyJZILQONYRMRMBO-UHFFFAOYSA-N
XLogP0.93
TPSA136.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 26369718
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18157167
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide
CID 78794436
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylmethoxypropyl)butanamide
CID 41365875
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
N-[(2-chlorophenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9209788
N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119666015
N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9269118
(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
CID 119360021
N-(2-amino-2-phenylethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 119528086
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide?
The IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide (CID 18162823) is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide.
What is the SMILES notation for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide?
The canonical SMILES for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide is CCCNC(=O)CNC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide?
The InChIKey is JZILQONYRMRMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6/c1-2-7-17-15(22)10-18-14(21)4-3-8-19-12-6-5-11(20(24)25)9-13(12)26-16(19)23/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,22)(H,18,21).
What are the key properties of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide?
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide has a molecular weight of 364.36 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide is sourced from PubChem (CID 18162823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).