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

C19H22N2O5 — CID 48586348

IUPACN-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
SMILESCOc1ccc(CCCNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C19H22N2O5/c1-13-6-8-15(12-16(13)21(23)24)19(22)20-10-4-5-14-7-9-17(25-2)18(11-14)26-3/h6-9,11-12H,4-5,10H2,1-3H3,(H,20,22)
InChIKeyFZDCIAZNYANQMU-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.28
Rot. Bonds8

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

N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide (PubChem CID 48586348) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
PubChem CID48586348
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC NameN-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
SMILESCOc1ccc(CCCNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C19H22N2O5/c1-13-6-8-15(12-16(13)21(23)24)19(22)20-10-4-5-14-7-9-17(25-2)18(11-14)26-3/h6-9,11-12H,4-5,10H2,1-3H3,(H,20,22)
InChIKeyFZDCIAZNYANQMU-UHFFFAOYSA-N
XLogP3.28
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9151136
4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide
CID 99997878
N-[3-(3,4-dimethoxyphenyl)propyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 48599378
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2930417
4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 27882704
N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide
CID 107848390
N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide
CID 60513270
N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 99997707
4-methyl-3-nitro-N-propylbenzamide
CID 2057629

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide (CID 48586348) is N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide is COc1ccc(CCCNC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide?
The InChIKey is FZDCIAZNYANQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-13-6-8-15(12-16(13)21(23)24)19(22)20-10-4-5-14-7-9-17(25-2)18(11-14)26-3/h6-9,11-12H,4-5,10H2,1-3H3,(H,20,22).
What are the key properties of N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide?
N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide has a molecular weight of 358.39 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 48586348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).