N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane

C19H23N3O7 — CID 158645536

IUPACN-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane
SMILESC.CCN(CCOc1ccc(OC)cc1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O7.CH4/c1-3-19(8-9-28-17-6-4-16(27-2)5-7-17)18(22)13-10-14(20(23)24)12-15(11-13)21(25)26;/h4-7,10-12H,3,8-9H2,1-2H3;1H4
InChIKeyIAXMLAGTOSCRAT-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.69
Rot. Bonds9

About N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane

N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane (PubChem CID 158645536) has the molecular formula C19H23N3O7 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane.

Molecular Properties

Compound NameN-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane
PubChem CID158645536
Molecular FormulaC19H23N3O7
Molecular Weight405.41 g/mol
Exact Mass405.15
IUPAC NameN-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane
SMILESC.CCN(CCOc1ccc(OC)cc1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O7.CH4/c1-3-19(8-9-28-17-6-4-16(27-2)5-7-17)18(22)13-10-14(20(23)24)12-15(11-13)21(25)26;/h4-7,10-12H,3,8-9H2,1-2H3;1H4
InChIKeyIAXMLAGTOSCRAT-UHFFFAOYSA-N
XLogP3.69
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
CID 9094852
methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate
CID 27447823
3-amino-N-ethyl-5-nitro-N-propylbenzamide
CID 143923071
N,N-diethyl-2-(3-methoxy-5-nitrophenoxy)ethanamine
CID 142721432
N-ethyl-N-(2-hydroxyethyl)-4-methoxybenzamide
CID 39245676
N-(2-ethoxyethyl)-N-ethyl-5-nitropyridine-3-carboxamide
CID 21405335
3-[2-(4-methoxyphenoxy)ethyl-methylamino]-N-(3-nitrophenyl)propanamide
CID 78840441
methyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate
CID 19091793
N-(2-chloroethyl)-N-ethyl-4-methoxybenzamide
CID 63395129
3-methoxy-N,N-dimethyl-5-nitrobenzamide
CID 59352996
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
N,N-diethyl-4-(2-methoxyethoxy)benzamide
CID 17353475

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane?
The IUPAC name of N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane (CID 158645536) is N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane.
What is the SMILES notation for N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane?
The canonical SMILES for N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane is C.CCN(CCOc1ccc(OC)cc1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane?
The InChIKey is IAXMLAGTOSCRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7.CH4/c1-3-19(8-9-28-17-6-4-16(27-2)5-7-17)18(22)13-10-14(20(23)24)12-15(11-13)21(25)26;/h4-7,10-12H,3,8-9H2,1-2H3;1H4.
What are the key properties of N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane?
N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane has a molecular weight of 405.41 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane is sourced from PubChem (CID 158645536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).