N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide

C19H22N2O5 — CID 132653990

IUPACN-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
SMILESCCC(NC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H22N2O5/c1-5-15(13-8-9-17(25-3)18(11-13)26-4)20-19(22)14-7-6-12(2)16(10-14)21(23)24/h6-11,15H,5H2,1-4H3,(H,20,22)
InChIKeyHEVMVGWJMNDFEO-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.80
Rot. Bonds7

About N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide

N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide (PubChem CID 132653990) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
PubChem CID132653990
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC NameN-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
SMILESCCC(NC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H22N2O5/c1-5-15(13-8-9-17(25-3)18(11-13)26-4)20-19(22)14-7-6-12(2)16(10-14)21(23)24/h6-11,15H,5H2,1-4H3,(H,20,22)
InChIKeyHEVMVGWJMNDFEO-UHFFFAOYSA-N
XLogP3.80
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
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-[1-(3,4-dimethoxyphenyl)propyl]-3,4-dimethylbenzamide
CID 133201858
4-chloro-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide
CID 99995187
4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide
CID 132652762
4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide
CID 84999684
3-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-4-methoxybenzamide
CID 100648795
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 94048963
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methoxybenzamide
CID 132651370
N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-2,4,5-trimethylbenzamide
CID 100711328
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 99997817
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 7311220
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-2,6-dimethylpyridine-4-carboxamide
CID 99933793
(3,4-dimethoxyphenyl)-(4-methyl-3-nitrophenyl)methanol
CID 91678407

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide (CID 132653990) is N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide is CCC(NC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide?
The InChIKey is HEVMVGWJMNDFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-5-15(13-8-9-17(25-3)18(11-13)26-4)20-19(22)14-7-6-12(2)16(10-14)21(23)24/h6-11,15H,5H2,1-4H3,(H,20,22).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide?
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide has a molecular weight of 358.39 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 132653990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).