3-nitro-4-(oxolan-2-ylmethylamino)-N-phenylbenzamide

C18H19N3O4 — CID 2946211

IUPAC3-nitro-4-(oxolan-2-ylmethylamino)-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4/c22-18(20-14-5-2-1-3-6-14)13-8-9-16(17(11-13)21(23)24)19-12-15-7-4-10-25-15/h1-3,5-6,8-9,11,15,19H,4,7,10,12H2,(H,20,22)
InChIKeyKTZCINDIYXXIHX-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.44
Rot. Bonds6

About 3-nitro-4-(oxolan-2-ylmethylamino)-N-phenylbenzamide

3-nitro-4-(oxolan-2-ylmethylamino)-N-phenylbenzamide (PubChem CID 2946211) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-nitro-4-(oxolan-2-ylmethylamino)-N-phenylbenzamide.

Molecular Properties

Compound Name3-nitro-4-(oxolan-2-ylmethylamino)-N-phenylbenzamide
PubChem CID2946211
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name3-nitro-4-(oxolan-2-ylmethylamino)-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4/c22-18(20-14-5-2-1-3-6-14)13-8-9-16(17(11-13)21(23)24)19-12-15-7-4-10-25-15/h1-3,5-6,8-9,11,15,19H,4,7,10,12H2,(H,20,22)
InChIKeyKTZCINDIYXXIHX-UHFFFAOYSA-N
XLogP3.44
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-nitro-4-(oxolan-2-ylmethylamino)-N-phenylbenzamide?
The IUPAC name of 3-nitro-4-(oxolan-2-ylmethylamino)-N-phenylbenzamide (CID 2946211) is 3-nitro-4-(oxolan-2-ylmethylamino)-N-phenylbenzamide.
What is the SMILES notation for 3-nitro-4-(oxolan-2-ylmethylamino)-N-phenylbenzamide?
The canonical SMILES for 3-nitro-4-(oxolan-2-ylmethylamino)-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccc(NCC2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(oxolan-2-ylmethylamino)-N-phenylbenzamide?
The InChIKey is KTZCINDIYXXIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-18(20-14-5-2-1-3-6-14)13-8-9-16(17(11-13)21(23)24)19-12-15-7-4-10-25-15/h1-3,5-6,8-9,11,15,19H,4,7,10,12H2,(H,20,22).
What are the key properties of 3-nitro-4-(oxolan-2-ylmethylamino)-N-phenylbenzamide?
3-nitro-4-(oxolan-2-ylmethylamino)-N-phenylbenzamide has a molecular weight of 341.37 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(oxolan-2-ylmethylamino)-N-phenylbenzamide is sourced from PubChem (CID 2946211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).