N-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide

C18H21N3O4 — CID 26994779

IUPACN-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
SMILESCNc1ccc(C(=O)N(C)CCOc2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4/c1-13-4-7-15(8-5-13)25-11-10-20(3)18(22)14-6-9-16(19-2)17(12-14)21(23)24/h4-9,12,19H,10-11H2,1-3H3
InChIKeyMCKCRCYSJAFORP-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.10
Rot. Bonds7

About N-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide

N-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide (PubChem CID 26994779) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
PubChem CID26994779
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
SMILESCNc1ccc(C(=O)N(C)CCOc2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4/c1-13-4-7-15(8-5-13)25-11-10-20(3)18(22)14-6-9-16(19-2)17(12-14)21(23)24/h4-9,12,19H,10-11H2,1-3H3
InChIKeyMCKCRCYSJAFORP-UHFFFAOYSA-N
XLogP3.10
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(cyclopropylamino)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
CID 26994620
4-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-3-nitrobenzamide
CID 46629079
methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate
CID 27447823
4-amino-N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-nitrobenzamide
CID 27795603
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-(methylamino)-3-nitrobenzamide
CID 39155259
4,5-dimethoxy-N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzamide
CID 31641398
N-(2-methoxyethyl)-N-methyl-3-nitro-4-(propylamino)benzamide
CID 62178827
4-iodo-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 60676165
N-methyl-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 60676178
N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 31794614
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257405
4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 139212924

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide?
The IUPAC name of N-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide (CID 26994779) is N-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide is CNc1ccc(C(=O)N(C)CCOc2ccc(C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide?
The InChIKey is MCKCRCYSJAFORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-13-4-7-15(8-5-13)25-11-10-20(3)18(22)14-6-9-16(19-2)17(12-14)21(23)24/h4-9,12,19H,10-11H2,1-3H3.
What are the key properties of N-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide?
N-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide has a molecular weight of 343.38 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 26994779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).