N-[4-[(7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide

C18H18N6O5 — CID 3808958

IUPACN-[4-[(7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cc(N3CCOCC3)c3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N6O5/c1-11(25)19-12-2-4-13(5-3-12)20-14-10-15(23-6-8-28-9-7-23)16-17(22-29-21-16)18(14)24(26)27/h2-5,10,20H,6-9H2,1H3,(H,19,25)
InChIKeyVKTZQGNPIUCLOL-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.67
Rot. Bonds5

About N-[4-[(7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide

N-[4-[(7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide (PubChem CID 3808958) has the molecular formula C18H18N6O5 and a molecular weight of 398.38 g/mol. Its IUPAC name is N-[4-[(7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide
PubChem CID3808958
Molecular FormulaC18H18N6O5
Molecular Weight398.38 g/mol
Exact Mass398.13
IUPAC NameN-[4-[(7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cc(N3CCOCC3)c3nonc3c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N6O5/c1-11(25)19-12-2-4-13(5-3-12)20-14-10-15(23-6-8-28-9-7-23)16-17(22-29-21-16)18(14)24(26)27/h2-5,10,20H,6-9H2,1H3,(H,19,25)
InChIKeyVKTZQGNPIUCLOL-UHFFFAOYSA-N
XLogP2.67
TPSA135.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide?
The IUPAC name of N-[4-[(7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide (CID 3808958) is N-[4-[(7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide?
The canonical SMILES for N-[4-[(7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2cc(N3CCOCC3)c3nonc3c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[(7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide?
The InChIKey is VKTZQGNPIUCLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O5/c1-11(25)19-12-2-4-13(5-3-12)20-14-10-15(23-6-8-28-9-7-23)16-17(22-29-21-16)18(14)24(26)27/h2-5,10,20H,6-9H2,1H3,(H,19,25).
What are the key properties of N-[4-[(7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide?
N-[4-[(7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide has a molecular weight of 398.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]phenyl]acetamide is sourced from PubChem (CID 3808958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).