3,4,5-trimethoxy-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-2-nitrobenzamide

C19H29N3O6 — CID 94867137

IUPAC3,4,5-trimethoxy-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC[C@@H](C)N2CCC[C@H](C)C2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C19H29N3O6/c1-12-7-6-8-21(11-12)13(2)10-20-19(23)14-9-15(26-3)17(27-4)18(28-5)16(14)22(24)25/h9,12-13H,6-8,10-11H2,1-5H3,(H,20,23)/t12-,13+/m0/s1
InChIKeyLQHHIJNJYFFVFP-QWHCGFSZSA-N
MW395.46 g/mol
LogP2.47
Rot. Bonds8

About 3,4,5-trimethoxy-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-2-nitrobenzamide

3,4,5-trimethoxy-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-2-nitrobenzamide (PubChem CID 94867137) has the molecular formula C19H29N3O6 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-2-nitrobenzamide
PubChem CID94867137
Molecular FormulaC19H29N3O6
Molecular Weight395.46 g/mol
Exact Mass395.21
IUPAC Name3,4,5-trimethoxy-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC[C@@H](C)N2CCC[C@H](C)C2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C19H29N3O6/c1-12-7-6-8-21(11-12)13(2)10-20-19(23)14-9-15(26-3)17(27-4)18(28-5)16(14)22(24)25/h9,12-13H,6-8,10-11H2,1-5H3,(H,20,23)/t12-,13+/m0/s1
InChIKeyLQHHIJNJYFFVFP-QWHCGFSZSA-N
XLogP2.47
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,4,5-trimethoxy-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-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

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-2-nitrobenzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-2-nitrobenzamide (CID 94867137) is 3,4,5-trimethoxy-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-2-nitrobenzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-2-nitrobenzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-2-nitrobenzamide is COc1cc(C(=O)NC[C@@H](C)N2CCC[C@H](C)C2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-2-nitrobenzamide?
The InChIKey is LQHHIJNJYFFVFP-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H29N3O6/c1-12-7-6-8-21(11-12)13(2)10-20-19(23)14-9-15(26-3)17(27-4)18(28-5)16(14)22(24)25/h9,12-13H,6-8,10-11H2,1-5H3,(H,20,23)/t12-,13+/m0/s1.
What are the key properties of 3,4,5-trimethoxy-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-2-nitrobenzamide?
3,4,5-trimethoxy-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-2-nitrobenzamide has a molecular weight of 395.46 g/mol, XLogP of 2.47, 8 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-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-2-nitrobenzamide is sourced from PubChem (CID 94867137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).