N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide

C19H22N2O6 — CID 9392573

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O6/c1-4-27-16-8-6-14(12-15(16)21(23)24)19(22)20-10-9-13-5-7-17(25-2)18(11-13)26-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,22)
InChIKeyVHTYJPOTCYAJLU-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.98
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 9392573) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
PubChem CID9392573
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O6/c1-4-27-16-8-6-14(12-15(16)21(23)24)19(22)20-10-9-13-5-7-17(25-2)18(11-13)26-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,22)
InChIKeyVHTYJPOTCYAJLU-UHFFFAOYSA-N
XLogP2.98
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
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

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9151136
N-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 8781324
N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 48586348
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 27838571
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2930417
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839566
4-ethoxy-N-[2-(4-fluorophenyl)ethyl]-3-methoxybenzamide
CID 9391807
N-[2-(3,4-diethoxyphenyl)ethyl]-3-nitrobenzamide
CID 8781305
N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389
N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 99997707
4-ethoxy-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-3-nitrobenzohydrazide
CID 9392138

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide (CID 9392573) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is VHTYJPOTCYAJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-4-27-16-8-6-14(12-15(16)21(23)24)19(22)20-10-9-13-5-7-17(25-2)18(11-13)26-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,22).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 374.39 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 9392573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).