2-(2-methylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol

C20H23N5O8 — CID 155569774

IUPAC2-(2-methylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol
SMILESCc1ccccc1NCC(=O)N1CCCCC1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O.C6H3N3O7/c1-12-7-3-4-8-13(12)15-11-14(17)16-9-5-2-6-10-16;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-4,7-8,15H,2,5-6,9-11H2,1H3;1-2,10H
InChIKeyXINZOABWOHQBOT-UHFFFAOYSA-N
MW461.43 g/mol
LogP3.54
Rot. Bonds6

About 2-(2-methylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol

2-(2-methylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol (PubChem CID 155569774) has the molecular formula C20H23N5O8 and a molecular weight of 461.43 g/mol. Its IUPAC name is 2-(2-methylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol.

Molecular Properties

Compound Name2-(2-methylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol
PubChem CID155569774
Molecular FormulaC20H23N5O8
Molecular Weight461.43 g/mol
Exact Mass461.15
IUPAC Name2-(2-methylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol
SMILESCc1ccccc1NCC(=O)N1CCCCC1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O.C6H3N3O7/c1-12-7-3-4-8-13(12)15-11-14(17)16-9-5-2-6-10-16;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-4,7-8,15H,2,5-6,9-11H2,1H3;1-2,10H
InChIKeyXINZOABWOHQBOT-UHFFFAOYSA-N
XLogP3.54
TPSA181.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(2-methylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol?
The IUPAC name of 2-(2-methylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol (CID 155569774) is 2-(2-methylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol.
What is the SMILES notation for 2-(2-methylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol?
The canonical SMILES for 2-(2-methylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol is Cc1ccccc1NCC(=O)N1CCCCC1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-methylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol?
The InChIKey is XINZOABWOHQBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O.C6H3N3O7/c1-12-7-3-4-8-13(12)15-11-14(17)16-9-5-2-6-10-16;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-4,7-8,15H,2,5-6,9-11H2,1H3;1-2,10H.
What are the key properties of 2-(2-methylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol?
2-(2-methylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol has a molecular weight of 461.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylanilino)-1-piperidin-1-ylethanone;2,4,6-trinitrophenol is sourced from PubChem (CID 155569774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).