2-(4-benzylpiperidin-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide

C22H27N3O4 — CID 8904577

IUPAC2-(4-benzylpiperidin-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
SMILESCOc1cc(NC(=O)CN2CCC(Cc3ccccc3)CC2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O4/c1-16-12-20(25(27)28)21(29-2)14-19(16)23-22(26)15-24-10-8-18(9-11-24)13-17-6-4-3-5-7-17/h3-7,12,14,18H,8-11,13,15H2,1-2H3,(H,23,26)
InChIKeyWQOUFSBQBICTGZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.81
Rot. Bonds7

About 2-(4-benzylpiperidin-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide

2-(4-benzylpiperidin-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (PubChem CID 8904577) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
PubChem CID8904577
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-(4-benzylpiperidin-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
SMILESCOc1cc(NC(=O)CN2CCC(Cc3ccccc3)CC2)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H27N3O4/c1-16-12-20(25(27)28)21(29-2)14-19(16)23-22(26)15-24-10-8-18(9-11-24)13-17-6-4-3-5-7-17/h3-7,12,14,18H,8-11,13,15H2,1-2H3,(H,23,26)
InChIKeyWQOUFSBQBICTGZ-UHFFFAOYSA-N
XLogP3.81
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
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 2-(4-benzylpiperidin-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide (CID 8904577) is 2-(4-benzylpiperidin-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is COc1cc(NC(=O)CN2CCC(Cc3ccccc3)CC2)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
The InChIKey is WQOUFSBQBICTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-16-12-20(25(27)28)21(29-2)14-19(16)23-22(26)15-24-10-8-18(9-11-24)13-17-6-4-3-5-7-17/h3-7,12,14,18H,8-11,13,15H2,1-2H3,(H,23,26).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide?
2-(4-benzylpiperidin-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide has a molecular weight of 397.48 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 8904577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).