N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-nitrobenzamide

C21H24N2O6 — CID 1097176

IUPACN-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-nitrobenzamide
SMILESCOc1ccc(C2(CNC(=O)c3cccc([N+](=O)[O-])c3)CCOCC2)cc1OC
InChIInChI=1S/C21H24N2O6/c1-27-18-7-6-16(13-19(18)28-2)21(8-10-29-11-9-21)14-22-20(24)15-4-3-5-17(12-15)23(25)26/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,24)
InChIKeyPHFPIKQIKVSKGR-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.09
Rot. Bonds7

About N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-nitrobenzamide

N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-nitrobenzamide (PubChem CID 1097176) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-nitrobenzamide
PubChem CID1097176
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC NameN-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-nitrobenzamide
SMILESCOc1ccc(C2(CNC(=O)c3cccc([N+](=O)[O-])c3)CCOCC2)cc1OC
InChIInChI=1S/C21H24N2O6/c1-27-18-7-6-16(13-19(18)28-2)21(8-10-29-11-9-21)14-22-20(24)15-4-3-5-17(12-15)23(25)26/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,24)
InChIKeyPHFPIKQIKVSKGR-UHFFFAOYSA-N
XLogP3.09
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
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

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6,7-dimethoxy-1-(3-nitrophenyl)-1,4-dihydro-3(2H)-isoquinolinone
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N-[1-(3,4-Dimethoxy-phenyl)-cyclohexylmethyl]-4-methoxy-3-nitro-benzamide
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SB-237376 free base
CID 9845214
3,4-Dimethoxy-N-[3-(3-piperidin-3-yl-propionylamino)-benzyl]-benzamide
CID 25055317
N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
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CID 164613234

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-nitrobenzamide (CID 1097176) is N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-nitrobenzamide is COc1ccc(C2(CNC(=O)c3cccc([N+](=O)[O-])c3)CCOCC2)cc1OC.
What is the InChIKey of N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-nitrobenzamide?
The InChIKey is PHFPIKQIKVSKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-27-18-7-6-16(13-19(18)28-2)21(8-10-29-11-9-21)14-22-20(24)15-4-3-5-17(12-15)23(25)26/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,24).
What are the key properties of N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-nitrobenzamide?
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-nitrobenzamide has a molecular weight of 400.43 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-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 1097176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).