N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-piperidin-1-ylbenzamide

C22H26N4O5 — CID 24981650

IUPACN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-piperidin-1-ylbenzamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H26N4O5/c1-24(15-21(27)23-17-7-9-18(31-2)10-8-17)22(28)16-6-11-19(20(14-16)26(29)30)25-12-4-3-5-13-25/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,23,27)
InChIKeyOGSIIPAXEPHMBU-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.30
Rot. Bonds7

About N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-piperidin-1-ylbenzamide

N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 24981650) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-piperidin-1-ylbenzamide
PubChem CID24981650
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-piperidin-1-ylbenzamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H26N4O5/c1-24(15-21(27)23-17-7-9-18(31-2)10-8-17)22(28)16-6-11-19(20(14-16)26(29)30)25-12-4-3-5-13-25/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,23,27)
InChIKeyOGSIIPAXEPHMBU-UHFFFAOYSA-N
XLogP3.30
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
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-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-piperidin-1-ylbenzamide?
The IUPAC name of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-piperidin-1-ylbenzamide (CID 24981650) is N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-piperidin-1-ylbenzamide?
The canonical SMILES for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-piperidin-1-ylbenzamide is COc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-piperidin-1-ylbenzamide?
The InChIKey is OGSIIPAXEPHMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-24(15-21(27)23-17-7-9-18(31-2)10-8-17)22(28)16-6-11-19(20(14-16)26(29)30)25-12-4-3-5-13-25/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-piperidin-1-ylbenzamide?
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 426.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 24981650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).