N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide

C18H20N2O4 — CID 27822984

IUPACN-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide
SMILESCCOc1ccc(CN(C)C(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C18H20N2O4/c1-4-24-15-10-8-14(9-11-15)12-19(3)18(21)16-6-5-7-17(13(16)2)20(22)23/h5-11H,4,12H2,1-3H3
InChIKeyCCVVPCSYVQRFTK-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.57
Rot. Bonds6

About N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide

N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide (PubChem CID 27822984) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide
PubChem CID27822984
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC NameN-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide
SMILESCCOc1ccc(CN(C)C(=O)c2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C18H20N2O4/c1-4-24-15-10-8-14(9-11-15)12-19(3)18(21)16-6-5-7-17(13(16)2)20(22)23/h5-11H,4,12H2,1-3H3
InChIKeyCCVVPCSYVQRFTK-UHFFFAOYSA-N
XLogP3.57
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dimethyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 18117285
N-[2-(4-bromophenoxy)ethyl]-N,2-dimethyl-3-nitrobenzamide
CID 112794009
N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 18111743
3-[(4-ethoxyphenyl)methyl-methylamino]-N-(2-methyl-3-nitrophenyl)propanamide
CID 33477902
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-methyl-3-nitrobenzamide
CID 18231124
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
N,2-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 64510814
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
N-[(4-ethoxyphenyl)methyl]-N,4-dimethylbenzamide
CID 78780692
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18111557
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19458650

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide (CID 27822984) is N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide is CCOc1ccc(CN(C)C(=O)c2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide?
The InChIKey is CCVVPCSYVQRFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-4-24-15-10-8-14(9-11-15)12-19(3)18(21)16-6-5-7-17(13(16)2)20(22)23/h5-11H,4,12H2,1-3H3.
What are the key properties of N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide?
N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide has a molecular weight of 328.37 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 27822984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).