N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide

C20H22N2O6 — CID 55405943

IUPACN-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCC2COc3ccccc3C2)cc1OC
InChIInChI=1S/C20H22N2O6/c1-3-27-19-10-16(22(24)25)15(9-18(19)26-2)20(23)21-11-13-8-14-6-4-5-7-17(14)28-12-13/h4-7,9-10,13H,3,8,11-12H2,1-2H3,(H,21,23)
InChIKeyUSUFGIATUMWMCH-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.98
Rot. Bonds7

About N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide

N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide (PubChem CID 55405943) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
PubChem CID55405943
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC NameN-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCC2COc3ccccc3C2)cc1OC
InChIInChI=1S/C20H22N2O6/c1-3-27-19-10-16(22(24)25)15(9-18(19)26-2)20(23)21-11-13-8-14-6-4-5-7-17(14)28-12-13/h4-7,9-10,13H,3,8,11-12H2,1-2H3,(H,21,23)
InChIKeyUSUFGIATUMWMCH-UHFFFAOYSA-N
XLogP2.98
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.98
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

4-ethoxy-5-methoxy-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119461237
5-ethoxy-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methoxy-2-nitrobenzamide;hydrochloride
CID 120947856
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(2-ethoxyethoxy)benzamide
CID 72880928
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-methoxy-4-prop-2-enoxybenzamide
CID 51278188
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 26953131
N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119527730
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-methylbenzamide
CID 51211932
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
5-ethoxy-4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 24540627
5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361
N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 43033492

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide (CID 55405943) is N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide is CCOc1cc([N+](=O)[O-])c(C(=O)NCC2COc3ccccc3C2)cc1OC.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
The InChIKey is USUFGIATUMWMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-3-27-19-10-16(22(24)25)15(9-18(19)26-2)20(23)21-11-13-8-14-6-4-5-7-17(14)28-12-13/h4-7,9-10,13H,3,8,11-12H2,1-2H3,(H,21,23).
What are the key properties of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide has a molecular weight of 386.40 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-ethoxy-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 55405943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).