N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide

C19H22N2O4 — CID 30099872

IUPACN-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide
SMILESCCOc1ccc(C(=O)N(Cc2ccccc2)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O4/c1-4-25-18-11-10-16(12-17(18)21(23)24)19(22)20(14(2)3)13-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3
InChIKeyDKXZWDMLAIMANL-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.04
Rot. Bonds7

About N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide

N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide (PubChem CID 30099872) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide
PubChem CID30099872
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC NameN-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide
SMILESCCOc1ccc(C(=O)N(Cc2ccccc2)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O4/c1-4-25-18-11-10-16(12-17(18)21(23)24)19(22)20(14(2)3)13-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3
InChIKeyDKXZWDMLAIMANL-UHFFFAOYSA-N
XLogP4.04
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzyl-N-cyclopropyl-4-ethoxy-3-nitrobenzamide
CID 38270776
N-benzyl-3,4-dimethoxy-N-propan-2-ylbenzamide
CID 807482
N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-propan-2-ylacetamide
CID 7473394
N-(2-aminoethyl)-4-ethoxy-3-nitro-N-(2-phenylethyl)benzamide
CID 120884384
N-benzyl-3-ethoxy-N-propan-2-yl-4-(pyridin-3-ylmethoxy)benzamide
CID 52663723
N-(2-aminoethyl)-4-ethoxy-3-nitro-N-(2-phenylethyl)benzamide;hydrochloride
CID 120884383
N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 43033492
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
tert-butyl (2S)-2-[2-acetamidoethyl-(4-ethoxy-3-nitrobenzoyl)amino]propanoate
CID 97348067
3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid
CID 119191364
4-methoxy-3-nitro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylbenzamide
CID 26071614
4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 2213713

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide (CID 30099872) is N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide is CCOc1ccc(C(=O)N(Cc2ccccc2)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is DKXZWDMLAIMANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-4-25-18-11-10-16(12-17(18)21(23)24)19(22)20(14(2)3)13-15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3.
What are the key properties of N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide?
N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 342.40 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 30099872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).