N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)-N-propan-2-ylpiperidine-4-carboxamide

C21H27N3O4 — CID 55856085

IUPACN-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)-N-propan-2-ylpiperidine-4-carboxamide
SMILESCc1ccc(CN(C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)C(C)C)o1
InChIInChI=1S/C21H27N3O4/c1-15(2)23(14-18-9-8-16(3)28-18)21(25)17-10-12-22(13-11-17)19-6-4-5-7-20(19)24(26)27/h4-9,15,17H,10-14H2,1-3H3
InChIKeyLXERWLNEAHBGFR-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.15
Rot. Bonds6

About N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)-N-propan-2-ylpiperidine-4-carboxamide

N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 55856085) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)-N-propan-2-ylpiperidine-4-carboxamide
PubChem CID55856085
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)-N-propan-2-ylpiperidine-4-carboxamide
SMILESCc1ccc(CN(C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)C(C)C)o1
InChIInChI=1S/C21H27N3O4/c1-15(2)23(14-18-9-8-16(3)28-18)21(25)17-10-12-22(13-11-17)19-6-4-5-7-20(19)24(26)27/h4-9,15,17H,10-14H2,1-3H3
InChIKeyLXERWLNEAHBGFR-UHFFFAOYSA-N
XLogP4.15
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)-N-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)-N-propan-2-ylpiperidine-4-carboxamide (CID 55856085) is N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)-N-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)-N-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)-N-propan-2-ylpiperidine-4-carboxamide is Cc1ccc(CN(C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)C(C)C)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)-N-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is LXERWLNEAHBGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-15(2)23(14-18-9-8-16(3)28-18)21(25)17-10-12-22(13-11-17)19-6-4-5-7-20(19)24(26)27/h4-9,15,17H,10-14H2,1-3H3.
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)-N-propan-2-ylpiperidine-4-carboxamide?
N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 55856085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).