N-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide

C17H19N3O3 — CID 16889417

IUPACN-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide
SMILESCN(C)c1ccc(CCNC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O3/c1-19(2)14-9-7-13(8-10-14)11-12-18-17(21)15-5-3-4-6-16(15)20(22)23/h3-10H,11-12H2,1-2H3,(H,18,21)
InChIKeyLARRAZFWTHCSJE-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.63
Rot. Bonds6

About N-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide

N-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide (PubChem CID 16889417) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide
PubChem CID16889417
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide
SMILESCN(C)c1ccc(CCNC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O3/c1-19(2)14-9-7-13(8-10-14)11-12-18-17(21)15-5-3-4-6-16(15)20(22)23/h3-10H,11-12H2,1-2H3,(H,18,21)
InChIKeyLARRAZFWTHCSJE-UHFFFAOYSA-N
XLogP2.63
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.63
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

2-bromo-N-[2-[4-(dimethylamino)phenyl]ethyl]benzamide
CID 16889430
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide
CID 90581439
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
N-[2-(N-methylanilino)ethyl]-2-nitrobenzamide
CID 25395219
N-[2-(diethylamino)ethyl]-2-nitrobenzamide
CID 15943
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-nitrobenzamide
CID 7496380
N-[2-(ethylamino)ethyl]-2-nitrobenzamide
CID 62658043
2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4929909
N-(2-naphthalen-1-ylethyl)-2-nitrobenzamide
CID 19805473
2-bromo-N-[3-[4-(dimethylamino)phenyl]propyl]benzamide
CID 16889860
N-[3-(diethylamino)propyl]-2-nitrobenzamide
CID 3286089
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide (CID 16889417) is N-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide is CN(C)c1ccc(CCNC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide?
The InChIKey is LARRAZFWTHCSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-19(2)14-9-7-13(8-10-14)11-12-18-17(21)15-5-3-4-6-16(15)20(22)23/h3-10H,11-12H2,1-2H3,(H,18,21).
What are the key properties of N-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide?
N-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide has a molecular weight of 313.36 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]ethyl]-2-nitrobenzamide is sourced from PubChem (CID 16889417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).