N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide

C19H23N3O3 — CID 100583736

IUPACN-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide
SMILESCCN(CC)c1ccc(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H23N3O3/c1-4-21(5-2)17-10-7-15(8-11-17)13-20-19(23)16-9-6-14(3)18(12-16)22(24)25/h6-12H,4-5,13H2,1-3H3,(H,20,23)
InChIKeyNYKGRCCLAWPTFP-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.68
Rot. Bonds7

About N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide

N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide (PubChem CID 100583736) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide
PubChem CID100583736
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC NameN-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide
SMILESCCN(CC)c1ccc(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H23N3O3/c1-4-21(5-2)17-10-7-15(8-11-17)13-20-19(23)16-9-6-14(3)18(12-16)22(24)25/h6-12H,4-5,13H2,1-3H3,(H,20,23)
InChIKeyNYKGRCCLAWPTFP-UHFFFAOYSA-N
XLogP3.68
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide
CID 46483671
N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 99997707
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
CID 99970857
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 100564076
4-methyl-3-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
CID 55854679
(E)-3-[4-(diethylamino)phenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 6219122
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide (CID 100583736) is N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide is CCN(CC)c1ccc(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide?
The InChIKey is NYKGRCCLAWPTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-4-21(5-2)17-10-7-15(8-11-17)13-20-19(23)16-9-6-14(3)18(12-16)22(24)25/h6-12H,4-5,13H2,1-3H3,(H,20,23).
What are the key properties of N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide?
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide has a molecular weight of 341.41 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 100583736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).