4-[4-(2-hydroxyethyl)anilino]-N,N-dimethyl-3-nitrobenzamide

C17H19N3O4 — CID 141052734

IUPAC4-[4-(2-hydroxyethyl)anilino]-N,N-dimethyl-3-nitrobenzamide
SMILESCN(C)C(=O)c1ccc(Nc2ccc(CCO)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O4/c1-19(2)17(22)13-5-8-15(16(11-13)20(23)24)18-14-6-3-12(4-7-14)9-10-21/h3-8,11,18,21H,9-10H2,1-2H3
InChIKeyAUYUUUZJVNNKFU-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.58
Rot. Bonds6

About 4-[4-(2-hydroxyethyl)anilino]-N,N-dimethyl-3-nitrobenzamide

4-[4-(2-hydroxyethyl)anilino]-N,N-dimethyl-3-nitrobenzamide (PubChem CID 141052734) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)anilino]-N,N-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)anilino]-N,N-dimethyl-3-nitrobenzamide
PubChem CID141052734
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name4-[4-(2-hydroxyethyl)anilino]-N,N-dimethyl-3-nitrobenzamide
SMILESCN(C)C(=O)c1ccc(Nc2ccc(CCO)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O4/c1-19(2)17(22)13-5-8-15(16(11-13)20(23)24)18-14-6-3-12(4-7-14)9-10-21/h3-8,11,18,21H,9-10H2,1-2H3
InChIKeyAUYUUUZJVNNKFU-UHFFFAOYSA-N
XLogP2.58
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
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

N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
CID 82993205
2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid
CID 82989393
4-[(2-amino-2-oxoethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82989700
4-anilino-N-methyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 18117315
4-anilino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78855712
2-[4-(5-chloro-2-nitroanilino)phenyl]ethanol
CID 67099078
1-[4-(4-aminoanilino)-3-nitrophenyl]-3-hydroxypropan-1-one
CID 21327729
3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82989398
4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide
CID 111612092
N,N-dimethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990248
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
4-(2-ethoxyethylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82991065

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)anilino]-N,N-dimethyl-3-nitrobenzamide?
The IUPAC name of 4-[4-(2-hydroxyethyl)anilino]-N,N-dimethyl-3-nitrobenzamide (CID 141052734) is 4-[4-(2-hydroxyethyl)anilino]-N,N-dimethyl-3-nitrobenzamide.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)anilino]-N,N-dimethyl-3-nitrobenzamide?
The canonical SMILES for 4-[4-(2-hydroxyethyl)anilino]-N,N-dimethyl-3-nitrobenzamide is CN(C)C(=O)c1ccc(Nc2ccc(CCO)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(2-hydroxyethyl)anilino]-N,N-dimethyl-3-nitrobenzamide?
The InChIKey is AUYUUUZJVNNKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-19(2)17(22)13-5-8-15(16(11-13)20(23)24)18-14-6-3-12(4-7-14)9-10-21/h3-8,11,18,21H,9-10H2,1-2H3.
What are the key properties of 4-[4-(2-hydroxyethyl)anilino]-N,N-dimethyl-3-nitrobenzamide?
4-[4-(2-hydroxyethyl)anilino]-N,N-dimethyl-3-nitrobenzamide has a molecular weight of 329.36 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)anilino]-N,N-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 141052734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).