3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide

C19H21N3O6 — CID 17191720

IUPAC3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NCCC(=O)Nc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C19H21N3O6/c1-12-16(5-4-6-17(12)22(25)26)21-18(23)7-8-20-19(24)13-9-14(27-2)11-15(10-13)28-3/h4-6,9-11H,7-8H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyLGGQDHCYOPYEFA-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.68
Rot. Bonds8

About 3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide

3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide (PubChem CID 17191720) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide
PubChem CID17191720
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NCCC(=O)Nc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C19H21N3O6/c1-12-16(5-4-6-17(12)22(25)26)21-18(23)7-8-20-19(24)13-9-14(27-2)11-15(10-13)28-3/h4-6,9-11H,7-8H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyLGGQDHCYOPYEFA-UHFFFAOYSA-N
XLogP2.68
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3,5-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278183
3,5-dimethoxy-N-[3-(2-methoxyanilino)-3-oxopropyl]benzamide
CID 17191665
N-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]-3-methylbenzamide
CID 17191402
methyl 2-[3-[(3,5-dimethoxybenzoyl)amino]propanoylamino]benzoate
CID 17191696
N-[3-(2-nitroanilino)-3-oxopropyl]benzamide
CID 62707198
N-(3-anilino-3-oxopropyl)-3,5-dimethoxybenzamide
CID 17191598
N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
CID 16962807
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
N-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2-methyl-3-nitroanilino)-2-oxoethyl]amino]benzamide
CID 4882581
2-(2-methoxyethoxy)-N-(2-methyl-3-nitrophenyl)acetamide
CID 103606726
2-(3,4-dimethylphenoxy)-N-(2-methyl-3-nitrophenyl)acetamide
CID 2991740
4-amino-N-(2-methyl-3-nitrophenyl)butanamide;hydrochloride
CID 119264091

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide (CID 17191720) is 3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide is COc1cc(OC)cc(C(=O)NCCC(=O)Nc2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of 3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide?
The InChIKey is LGGQDHCYOPYEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-12-16(5-4-6-17(12)22(25)26)21-18(23)7-8-20-19(24)13-9-14(27-2)11-15(10-13)28-3/h4-6,9-11H,7-8H2,1-3H3,(H,20,24)(H,21,23).
What are the key properties of 3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide?
3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide has a molecular weight of 387.39 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide is sourced from PubChem (CID 17191720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).