methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate

C21H25N3O6 — CID 55612380

IUPACmethyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)oc1C
InChIInChI=1S/C21H25N3O6/c1-13-6-8-23(9-7-13)19-5-4-15(24(27)28)10-18(19)20(25)22-12-16-11-17(14(2)30-16)21(26)29-3/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,22,25)
InChIKeyBUZFTHUXGYPHMC-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.45
Rot. Bonds6

About methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate

methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate (PubChem CID 55612380) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate
PubChem CID55612380
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Namemethyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)oc1C
InChIInChI=1S/C21H25N3O6/c1-13-6-8-23(9-7-13)19-5-4-15(24(27)28)10-18(19)20(25)22-12-16-11-17(14(2)30-16)21(26)29-3/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,22,25)
InChIKeyBUZFTHUXGYPHMC-UHFFFAOYSA-N
XLogP3.45
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-N'-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]furan-3-carbohydrazide
CID 40676199
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
N-[[2-(ethoxymethyl)phenyl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55599200
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 24504883
2-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 26244501
2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide
CID 55780521
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 52785560
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26364765
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649687
2-(4-methylpiperidin-1-yl)-5-nitro-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide
CID 46582038
methyl 5-[[(4-tert-butyl-3-nitrobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 78861277

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate (CID 55612380) is methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate is COC(=O)c1cc(CNC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(C)CC2)oc1C.
What is the InChIKey of methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate?
The InChIKey is BUZFTHUXGYPHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-13-6-8-23(9-7-13)19-5-4-15(24(27)28)10-18(19)20(25)22-12-16-11-17(14(2)30-16)21(26)29-3/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,22,25).
What are the key properties of methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate?
methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 55612380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).