N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide

C21H20N2O6 — CID 42707930

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
SMILESCOc1ccc(CN(Cc2ccco2)C(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H20N2O6/c1-27-19-9-8-15(11-20(19)28-2)13-22(14-18-7-4-10-29-18)21(24)16-5-3-6-17(12-16)23(25)26/h3-12H,13-14H2,1-2H3
InChIKeyDDHRNRGLLOIVEJ-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.05
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide

N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide (PubChem CID 42707930) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
PubChem CID42707930
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
SMILESCOc1ccc(CN(Cc2ccco2)C(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H20N2O6/c1-27-19-9-8-15(11-20(19)28-2)13-22(14-18-7-4-10-29-18)21(24)16-5-3-6-17(12-16)23(25)26/h3-12H,13-14H2,1-2H3
InChIKeyDDHRNRGLLOIVEJ-UHFFFAOYSA-N
XLogP4.05
TPSA95.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
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-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide
CID 28546320
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitro-N-propan-2-ylbenzamide
CID 3900240
N-benzyl-N-(furan-2-ylmethyl)-4-methoxy-3-nitrobenzamide
CID 34907145
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 4228728
[5-[[(4-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3379948
[5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4166499
N-(furan-2-ylmethyl)-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 1124594
[5-[[furan-2-ylmethyl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3959774
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-(furan-2-yl)propanamide
CID 78808448
N-tert-butyl-4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 4036222
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9269013
3-ethoxy-N-(furan-2-ylmethyl)-4-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 31833854

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide (CID 42707930) is N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide is COc1ccc(CN(Cc2ccco2)C(=O)c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide?
The InChIKey is DDHRNRGLLOIVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-27-19-9-8-15(11-20(19)28-2)13-22(14-18-7-4-10-29-18)21(24)16-5-3-6-17(12-16)23(25)26/h3-12H,13-14H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide has a molecular weight of 396.40 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 42707930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).