N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide

C17H19N3O5 — CID 16962807

IUPACN-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
SMILESCOc1cc(NC(=O)CCNc2ccccc2[N+](=O)[O-])cc(OC)c1
InChIInChI=1S/C17H19N3O5/c1-24-13-9-12(10-14(11-13)25-2)19-17(21)7-8-18-15-5-3-4-6-16(15)20(22)23/h3-6,9-11,18H,7-8H2,1-2H3,(H,19,21)
InChIKeyBVRLUGNVDCXSLY-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.05
Rot. Bonds8

About N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide

N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide (PubChem CID 16962807) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
PubChem CID16962807
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC NameN-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
SMILESCOc1cc(NC(=O)CCNc2ccccc2[N+](=O)[O-])cc(OC)c1
InChIInChI=1S/C17H19N3O5/c1-24-13-9-12(10-14(11-13)25-2)19-17(21)7-8-18-15-5-3-4-6-16(15)20(22)23/h3-6,9-11,18H,7-8H2,1-2H3,(H,19,21)
InChIKeyBVRLUGNVDCXSLY-UHFFFAOYSA-N
XLogP3.05
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.05
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

N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide
CID 86926664
3,5-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278183
N-(3-bromophenyl)-3-(2-nitroanilino)propanamide
CID 16620730
N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16962362
N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 46478294
N-(1-methyl-6-oxo-3-pyridinyl)-3-(2-nitroanilino)propanamide
CID 47067450
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-(2-nitroanilino)propanamide
CID 134053807
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16797523
3-(2-cyanoanilino)-N-(3-methoxyphenyl)propanamide
CID 109039534
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-nitroanilino)propanamide
CID 16962374
3,5-dimethoxy-N-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]benzamide
CID 17191720

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide (CID 16962807) is N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide is COc1cc(NC(=O)CCNc2ccccc2[N+](=O)[O-])cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide?
The InChIKey is BVRLUGNVDCXSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-24-13-9-12(10-14(11-13)25-2)19-17(21)7-8-18-15-5-3-4-6-16(15)20(22)23/h3-6,9-11,18H,7-8H2,1-2H3,(H,19,21).
What are the key properties of N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide?
N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide has a molecular weight of 345.36 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 16962807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).