N-benzyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-propan-2-ylacetamide

C18H21N3O4 — CID 4817371

IUPACN-benzyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-propan-2-ylacetamide
SMILESCc1ccc(OCC(=O)N(Cc2ccccc2)C(C)C)c([N+](=O)[O-])n1
InChIInChI=1S/C18H21N3O4/c1-13(2)20(11-15-7-5-4-6-8-15)17(22)12-25-16-10-9-14(3)19-18(16)21(23)24/h4-10,13H,11-12H2,1-3H3
InChIKeySRIBFSSEZVMOBG-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.11
Rot. Bonds7

About N-benzyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-propan-2-ylacetamide

N-benzyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-propan-2-ylacetamide (PubChem CID 4817371) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-benzyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-propan-2-ylacetamide
PubChem CID4817371
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-benzyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-propan-2-ylacetamide
SMILESCc1ccc(OCC(=O)N(Cc2ccccc2)C(C)C)c([N+](=O)[O-])n1
InChIInChI=1S/C18H21N3O4/c1-13(2)20(11-15-7-5-4-6-8-15)17(22)12-25-16-10-9-14(3)19-18(16)21(23)24/h4-10,13H,11-12H2,1-3H3
InChIKeySRIBFSSEZVMOBG-UHFFFAOYSA-N
XLogP3.11
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
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 N-benzyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-propan-2-ylacetamide?
The IUPAC name of N-benzyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-propan-2-ylacetamide (CID 4817371) is N-benzyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-propan-2-ylacetamide.
What is the SMILES notation for N-benzyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-propan-2-ylacetamide?
The canonical SMILES for N-benzyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-propan-2-ylacetamide is Cc1ccc(OCC(=O)N(Cc2ccccc2)C(C)C)c([N+](=O)[O-])n1.
What is the InChIKey of N-benzyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-propan-2-ylacetamide?
The InChIKey is SRIBFSSEZVMOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-13(2)20(11-15-7-5-4-6-8-15)17(22)12-25-16-10-9-14(3)19-18(16)21(23)24/h4-10,13H,11-12H2,1-3H3.
What are the key properties of N-benzyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-propan-2-ylacetamide?
N-benzyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-propan-2-ylacetamide has a molecular weight of 343.38 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 4817371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).