N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-nitrofuran-2-carboxamide

C14H21N3O4 — CID 94116270

IUPACN-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-nitrofuran-2-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(CCNC(=O)c2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C14H21N3O4/c1-10-7-11(2)9-16(8-10)6-5-15-14(18)12-3-4-13(21-12)17(19)20/h3-4,10-11H,5-9H2,1-2H3,(H,15,18)/t10-,11+
InChIKeyLCSXIXGVCNQSHY-PHIMTYICSA-N
MW295.34 g/mol
LogP1.90
Rot. Bonds5

About N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-nitrofuran-2-carboxamide

N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-nitrofuran-2-carboxamide (PubChem CID 94116270) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-nitrofuran-2-carboxamide
PubChem CID94116270
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC NameN-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-nitrofuran-2-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(CCNC(=O)c2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C14H21N3O4/c1-10-7-11(2)9-16(8-10)6-5-15-14(18)12-3-4-13(21-12)17(19)20/h3-4,10-11H,5-9H2,1-2H3,(H,15,18)/t10-,11+
InChIKeyLCSXIXGVCNQSHY-PHIMTYICSA-N
XLogP1.90
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.90
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

N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5-nitrofuran-2-carboxamide
CID 94119592
5-nitro-N-(2-piperazin-1-ylethyl)furan-2-carboxamide;hydrochloride
CID 119445931
N-[2-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5-nitrofuran-2-carboxamide
CID 34999671
N-(2-chloroethyl)-5-nitrofuran-2-carboxamide
CID 114294133
5-nitro-N-(2-sulfamoylethyl)furan-2-carboxamide
CID 61129714
N-(3-aminopropyl)-5-nitrofuran-2-carboxamide
CID 24697621
5-methyl-N-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]furan-2-carboxamide
CID 94115510
2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid
CID 114006197
5-nitro-N-[2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethyl]furan-2-carboxamide;hydrochloride
CID 71782824
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-nitrobenzamide
CID 51525726
N-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-5-nitrofuran-2-carboxamide
CID 94121756

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-nitrofuran-2-carboxamide (CID 94116270) is N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-nitrofuran-2-carboxamide is C[C@@H]1C[C@H](C)CN(CCNC(=O)c2ccc([N+](=O)[O-])o2)C1.
What is the InChIKey of N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-nitrofuran-2-carboxamide?
The InChIKey is LCSXIXGVCNQSHY-PHIMTYICSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-10-7-11(2)9-16(8-10)6-5-15-14(18)12-3-4-13(21-12)17(19)20/h3-4,10-11H,5-9H2,1-2H3,(H,15,18)/t10-,11+.
What are the key properties of N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-nitrofuran-2-carboxamide?
N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-nitrofuran-2-carboxamide has a molecular weight of 295.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 94116270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).