1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxamide

C14H17N3O5 — CID 2845755

IUPAC1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIInChI=1S/C14H17N3O5/c15-14(18)9-1-3-16(4-2-9)7-10-5-12-13(22-8-21-12)6-11(10)17(19)20/h5-6,9H,1-4,7-8H2,(H2,15,18)
InChIKeyZESBGBWTNXVJRA-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.02
Rot. Bonds4

About 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxamide

1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxamide (PubChem CID 2845755) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxamide
PubChem CID2845755
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1
InChIInChI=1S/C14H17N3O5/c15-14(18)9-1-3-16(4-2-9)7-10-5-12-13(22-8-21-12)6-11(10)17(19)20/h5-6,9H,1-4,7-8H2,(H2,15,18)
InChIKeyZESBGBWTNXVJRA-UHFFFAOYSA-N
XLogP1.02
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.02
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-cyclopentyl-2-(6-nitro-1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetamide
CID 3406655
1-(2-Fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 1069651
1-Ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 2173537
1-[(6-Nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine
CID 791323
1-Methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 791321
(3,5-Dimethylphenyl)[(6-nitro-1,3-benzodioxol-5-yl)methyl]amine
CID 871264
1-[4-(4,5-Dimethoxy-2-nitro-benzyl)-piperazin-1-yl]-3-methyl-butan-1-one
CID 1203198
2-(dimethylamino)-N-(4-methoxyphenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 3359477
N-cyclohexyl-2-(4-formylpiperazin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 3492808
N-cyclohexyl-2-(3-methylpiperidin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 5322547
3-(4-methylpiperazin-1-yl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]propanamide
CID 6882933
(2-Benzo[1,3]dioxol-5-yl-ethyl)-(6-nitro-benzo[1,3]dioxol-5-ylmethyl)-amine
CID 12004525

Frequently Asked Questions

What is the IUPAC name of 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxamide (CID 2845755) is 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxamide is NC(=O)C1CCN(Cc2cc3c(cc2[N+](=O)[O-])OCO3)CC1.
What is the InChIKey of 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxamide?
The InChIKey is ZESBGBWTNXVJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c15-14(18)9-1-3-16(4-2-9)7-10-5-12-13(22-8-21-12)6-11(10)17(19)20/h5-6,9H,1-4,7-8H2,(H2,15,18).
What are the key properties of 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxamide?
1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxamide has a molecular weight of 307.31 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 2845755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).