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

C16H21N3O5 — CID 42541957

IUPACN-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
SMILESCNC(=O)C1CCN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1
InChIInChI=1S/C16H21N3O5/c1-17-16(20)11-2-4-18(5-3-11)8-12-6-14(19(21)22)7-13-9-23-10-24-15(12)13/h6-7,11H,2-5,8-10H2,1H3,(H,17,20)
InChIKeyCHGAOJZUBSMVDU-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.42
Rot. Bonds4

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

N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide (PubChem CID 42541957) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
PubChem CID42541957
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC NameN-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
SMILESCNC(=O)C1CCN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1
InChIInChI=1S/C16H21N3O5/c1-17-16(20)11-2-4-18(5-3-11)8-12-6-14(19(21)22)7-13-9-23-10-24-15(12)13/h6-7,11H,2-5,8-10H2,1H3,(H,17,20)
InChIKeyCHGAOJZUBSMVDU-UHFFFAOYSA-N
XLogP1.42
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.42
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-[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
N-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]benzamide
CID 33103415
(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
1-methylsulfonyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 27128463
(3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol
CID 51565621
ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate
CID 51564633
1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 17494381
3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 86909004
N-benzyl-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 47012415
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55355616

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide (CID 42541957) is N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide is CNC(=O)C1CCN(Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1.
What is the InChIKey of N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide?
The InChIKey is CHGAOJZUBSMVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-17-16(20)11-2-4-18(5-3-11)8-12-6-14(19(21)22)7-13-9-23-10-24-15(12)13/h6-7,11H,2-5,8-10H2,1H3,(H,17,20).
What are the key properties of N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide?
N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide has a molecular weight of 335.36 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 42541957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).