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

C21H23N3O5 — CID 33103415

IUPACN-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1)c1ccccc1
InChIInChI=1S/C21H23N3O5/c25-21(15-4-2-1-3-5-15)22-18-6-8-23(9-7-18)12-16-10-19(24(26)27)11-17-13-28-14-29-20(16)17/h1-5,10-11,18H,6-9,12-14H2,(H,22,25)
InChIKeyUSZUCGWDFDLXSQ-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.86
Rot. Bonds5

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

N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide (PubChem CID 33103415) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide
PubChem CID33103415
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1)c1ccccc1
InChIInChI=1S/C21H23N3O5/c25-21(15-4-2-1-3-5-15)22-18-6-8-23(9-7-18)12-16-10-19(24(26)27)11-17-13-28-14-29-20(16)17/h1-5,10-11,18H,6-9,12-14H2,(H,22,25)
InChIKeyUSZUCGWDFDLXSQ-UHFFFAOYSA-N
XLogP2.86
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.86
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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Related Compounds

1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47006679
N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 42541957
N-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 55738912
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
(3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol
CID 51565621
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-nitrobenzamide
CID 55753843
3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 86909004
1-methylsulfonyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 27128463
ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate
CID 51564633
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 33449280
5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 5033670
N-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]benzamide
CID 2802697

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide (CID 33103415) is N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide is O=C(NC1CCN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1)c1ccccc1.
What is the InChIKey of N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide?
The InChIKey is USZUCGWDFDLXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c25-21(15-4-2-1-3-5-15)22-18-6-8-23(9-7-18)12-16-10-19(24(26)27)11-17-13-28-14-29-20(16)17/h1-5,10-11,18H,6-9,12-14H2,(H,22,25).
What are the key properties of N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide?
N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide has a molecular weight of 397.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 33103415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).