[4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone

C12H17N3O4 — CID 115304279

IUPAC[4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCNC1(C)CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C12H17N3O4/c1-12(13-2)5-7-14(8-6-12)11(16)9-3-4-10(19-9)15(17)18/h3-4,13H,5-8H2,1-2H3
InChIKeyQVZPRUPHOLHZIZ-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.40
Rot. Bonds3

About [4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone

[4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 115304279) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is [4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID115304279
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name[4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCNC1(C)CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C12H17N3O4/c1-12(13-2)5-7-14(8-6-12)11(16)9-3-4-10(19-9)15(17)18/h3-4,13H,5-8H2,1-2H3
InChIKeyQVZPRUPHOLHZIZ-UHFFFAOYSA-N
XLogP1.40
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 119560801
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
(5-nitrofuran-2-yl)-(1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 155534176
3-methyl-1-(5-nitrofuran-2-carbonyl)piperidine-3-carboxylic acid
CID 63133997
3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63146284
[3-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone;hydrochloride
CID 119489082
[4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 112763124
(4-morpholin-4-yl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(5-nitrofuran-2-yl)methanone
CID 155550936
[4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 115304475
(2-bromo-5-nitrophenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304434
[4-(cyclopropylmethylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 81485588
2-[1-(5-nitrofuran-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980622

Frequently Asked Questions

What is the IUPAC name of [4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 115304279) is [4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone is CNC1(C)CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of [4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is QVZPRUPHOLHZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(13-2)5-7-14(8-6-12)11(16)9-3-4-10(19-9)15(17)18/h3-4,13H,5-8H2,1-2H3.
What are the key properties of [4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 267.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-4-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 115304279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).