N-(furan-2-ylmethyl)-2-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-nitropyridine-3-carboxamide

C21H20N4O5 — CID 86925746

IUPACN-(furan-2-ylmethyl)-2-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-nitropyridine-3-carboxamide
SMILESCNC(=O)c1ccc(CN(Cc2ccco2)C(=O)c2cc([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C21H20N4O5/c1-14-19(10-17(11-23-14)25(28)29)21(27)24(13-18-4-3-9-30-18)12-15-5-7-16(8-6-15)20(26)22-2/h3-11H,12-13H2,1-2H3,(H,22,26)
InChIKeyFTDQFNABQHVKLQ-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.09
Rot. Bonds7

About N-(furan-2-ylmethyl)-2-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-nitropyridine-3-carboxamide

N-(furan-2-ylmethyl)-2-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-nitropyridine-3-carboxamide (PubChem CID 86925746) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-nitropyridine-3-carboxamide
PubChem CID86925746
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC NameN-(furan-2-ylmethyl)-2-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-nitropyridine-3-carboxamide
SMILESCNC(=O)c1ccc(CN(Cc2ccco2)C(=O)c2cc([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C21H20N4O5/c1-14-19(10-17(11-23-14)25(28)29)21(27)24(13-18-4-3-9-30-18)12-15-5-7-16(8-6-15)20(26)22-2/h3-11H,12-13H2,1-2H3,(H,22,26)
InChIKeyFTDQFNABQHVKLQ-UHFFFAOYSA-N
XLogP3.09
TPSA118.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.09
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-(furan-2-ylmethyl)-2-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 34907709
3-chloro-N-(furan-2-ylmethyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 34907655
4-[[furan-2-ylmethyl-[3-(furan-2-yl)propanoyl]amino]methyl]-N-methylbenzamide
CID 37433435
N-(furan-2-ylmethyl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 121084660
N-benzyl-N-(furan-2-ylmethyl)-2-nitrobenzamide
CID 18830831
4-[[[2-(dibenzylamino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide
CID 30798139
N-ethyl-2-fluoro-N-(furan-2-ylmethyl)-5-nitrobenzamide
CID 61050877
4-[[furan-2-ylmethyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]-N-methylbenzamide
CID 34214609
2-chloro-N-(furan-2-ylmethyl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 121084705
N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 42707930
N-benzyl-N-(furan-2-ylmethyl)-4-methoxy-3-nitrobenzamide
CID 34907145
N-cyclopropyl-4-[[furan-2-ylmethyl-[(4-nitrophenyl)methyl]amino]methyl]benzamide
CID 33216162

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-nitropyridine-3-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-nitropyridine-3-carboxamide (CID 86925746) is N-(furan-2-ylmethyl)-2-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-nitropyridine-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-nitropyridine-3-carboxamide is CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)c2cc([N+](=O)[O-])cnc2C)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-nitropyridine-3-carboxamide?
The InChIKey is FTDQFNABQHVKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-14-19(10-17(11-23-14)25(28)29)21(27)24(13-18-4-3-9-30-18)12-15-5-7-16(8-6-15)20(26)22-2/h3-11H,12-13H2,1-2H3,(H,22,26).
What are the key properties of N-(furan-2-ylmethyl)-2-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-nitropyridine-3-carboxamide?
N-(furan-2-ylmethyl)-2-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-nitropyridine-3-carboxamide has a molecular weight of 408.41 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 86925746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).