1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide

C15H19N3O5 — CID 47006679

IUPAC1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1
InChIInChI=1S/C15H19N3O5/c16-15(19)10-1-3-17(4-2-10)7-11-5-13(18(20)21)6-12-8-22-9-23-14(11)12/h5-6,10H,1-4,7-9H2,(H2,16,19)
InChIKeyNDVUYYCXUFLGAF-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.16
Rot. Bonds4

About 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide

1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide (PubChem CID 47006679) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
PubChem CID47006679
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1
InChIInChI=1S/C15H19N3O5/c16-15(19)10-1-3-17(4-2-10)7-11-5-13(18(20)21)6-12-8-22-9-23-14(11)12/h5-6,10H,1-4,7-9H2,(H2,16,19)
InChIKeyNDVUYYCXUFLGAF-UHFFFAOYSA-N
XLogP1.16
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.16
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

N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 42541957
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
(4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 51565111
N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide
CID 33103415
(3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol
CID 51565621
N-[2-(2-fluorophenyl)ethyl]-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 55738912
ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate
CID 51564633
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
1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 17494381
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 24618047
[1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 47012409

Frequently Asked Questions

What is the IUPAC name of 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide (CID 47006679) is 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide is NC(=O)C1CCN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1.
What is the InChIKey of 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide?
The InChIKey is NDVUYYCXUFLGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c16-15(19)10-1-3-17(4-2-10)7-11-5-13(18(20)21)6-12-8-22-9-23-14(11)12/h5-6,10H,1-4,7-9H2,(H2,16,19).
What are the key properties of 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide?
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide has a molecular weight of 321.33 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 47006679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).