3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide

C21H25N3O6 — CID 56556324

IUPAC3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(N3CCC(C)C3)cc2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C21H25N3O6/c1-13-9-10-23(12-13)15-7-5-14(6-8-15)22-21(25)16-11-17(28-2)19(29-3)20(30-4)18(16)24(26)27/h5-8,11,13H,9-10,12H2,1-4H3,(H,22,25)
InChIKeyONGUHHMDPKALMF-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.72
Rot. Bonds7

About 3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide

3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide (PubChem CID 56556324) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide
PubChem CID56556324
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(N3CCC(C)C3)cc2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C21H25N3O6/c1-13-9-10-23(12-13)15-7-5-14(6-8-15)22-21(25)16-11-17(28-2)19(29-3)20(30-4)18(16)24(26)27/h5-8,11,13H,9-10,12H2,1-4H3,(H,22,25)
InChIKeyONGUHHMDPKALMF-UHFFFAOYSA-N
XLogP3.72
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55799936
(4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 27669894
5-(diethylsulfamoyl)-2-methoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56556219
3-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-nitrobenzamide
CID 56559110
2-hydroxy-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559329
3,4,5-trimethoxy-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-2-nitrobenzamide
CID 94867137
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108992539
N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089461
3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide
CID 55546101
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
2,4-dichloro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559113
N-[[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 51953699

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide (CID 56556324) is 3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide is COc1cc(C(=O)Nc2ccc(N3CCC(C)C3)cc2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide?
The InChIKey is ONGUHHMDPKALMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-13-9-10-23(12-13)15-7-5-14(6-8-15)22-21(25)16-11-17(28-2)19(29-3)20(30-4)18(16)24(26)27/h5-8,11,13H,9-10,12H2,1-4H3,(H,22,25).
What are the key properties of 3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide?
3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide has a molecular weight of 415.45 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 56556324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).