N-(4-methoxyphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide

C19H21N3O5 — CID 2947667

IUPACN-(4-methoxyphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21N3O5/c1-26-15-7-5-14(6-8-15)21-19(23)13-4-9-17(18(11-13)22(24)25)20-12-16-3-2-10-27-16/h4-9,11,16,20H,2-3,10,12H2,1H3,(H,21,23)
InChIKeyLRULJABSRXBARK-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.45
Rot. Bonds7

About N-(4-methoxyphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide

N-(4-methoxyphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide (PubChem CID 2947667) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide
PubChem CID2947667
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC NameN-(4-methoxyphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21N3O5/c1-26-15-7-5-14(6-8-15)21-19(23)13-4-9-17(18(11-13)22(24)25)20-12-16-3-2-10-27-16/h4-9,11,16,20H,2-3,10,12H2,1H3,(H,21,23)
InChIKeyLRULJABSRXBARK-UHFFFAOYSA-N
XLogP3.45
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide?
The IUPAC name of N-(4-methoxyphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide (CID 2947667) is N-(4-methoxyphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide is COc1ccc(NC(=O)c2ccc(NCC3CCCO3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide?
The InChIKey is LRULJABSRXBARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-26-15-7-5-14(6-8-15)21-19(23)13-4-9-17(18(11-13)22(24)25)20-12-16-3-2-10-27-16/h4-9,11,16,20H,2-3,10,12H2,1H3,(H,21,23).
What are the key properties of N-(4-methoxyphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide?
N-(4-methoxyphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide has a molecular weight of 371.39 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide is sourced from PubChem (CID 2947667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).