2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone

C23H27N3O5 — CID 86906152

IUPAC2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone
SMILESCc1ccc(N(CC(=O)N2CCCCC2)Cc2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIInChI=1S/C23H27N3O5/c1-17-5-7-20(8-6-17)25(14-22(27)24-9-3-2-4-10-24)13-18-11-21(26(28)29)12-19-15-30-16-31-23(18)19/h5-8,11-12H,2-4,9-10,13-16H2,1H3
InChIKeyWFDAIKFFVVELPL-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.79
Rot. Bonds6

About 2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone

2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone (PubChem CID 86906152) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone
PubChem CID86906152
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone
SMILESCc1ccc(N(CC(=O)N2CCCCC2)Cc2cc([N+](=O)[O-])cc3c2OCOC3)cc1
InChIInChI=1S/C23H27N3O5/c1-17-5-7-20(8-6-17)25(14-22(27)24-9-3-2-4-10-24)13-18-11-21(26(28)29)12-19-15-30-16-31-23(18)19/h5-8,11-12H,2-4,9-10,13-16H2,1H3
InChIKeyWFDAIKFFVVELPL-UHFFFAOYSA-N
XLogP3.79
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline
CID 51110837
N-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]cyclopentanamine
CID 51074281
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2412523
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16958620
1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate
CID 9478017
2-(4-methyl-N-propylanilino)-1-piperidin-1-ylethanone
CID 86906131
(E)-N-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 18092998
N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine
CID 46594830
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47006679
8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 41459080
N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 42541957

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone (CID 86906152) is 2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone is Cc1ccc(N(CC(=O)N2CCCCC2)Cc2cc([N+](=O)[O-])cc3c2OCOC3)cc1.
What is the InChIKey of 2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone?
The InChIKey is WFDAIKFFVVELPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-17-5-7-20(8-6-17)25(14-22(27)24-9-3-2-4-10-24)13-18-11-21(26(28)29)12-19-15-30-16-31-23(18)19/h5-8,11-12H,2-4,9-10,13-16H2,1H3.
What are the key properties of 2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone?
2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone has a molecular weight of 425.49 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]anilino]-1-piperidin-1-ylethanone is sourced from PubChem (CID 86906152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).