4-(3-chloropropoxy)-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-3-nitrobenzamide

C21H25ClN4O4 — CID 166635046

IUPAC4-(3-chloropropoxy)-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-3-nitrobenzamide
SMILESCC1CCN(c2ccc(NC(=O)c3ccc(OCCCCl)c([N+](=O)[O-])c3)cn2)CC1
InChIInChI=1S/C21H25ClN4O4/c1-15-7-10-25(11-8-15)20-6-4-17(14-23-20)24-21(27)16-3-5-19(30-12-2-9-22)18(13-16)26(28)29/h3-6,13-15H,2,7-12H2,1H3,(H,24,27)
InChIKeyYQZGVCIAAKFXEF-UHFFFAOYSA-N
MW432.91 g/mol
LogP4.49
Rot. Bonds8

About 4-(3-chloropropoxy)-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-3-nitrobenzamide

4-(3-chloropropoxy)-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-3-nitrobenzamide (PubChem CID 166635046) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is 4-(3-chloropropoxy)-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-chloropropoxy)-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-3-nitrobenzamide
PubChem CID166635046
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC Name4-(3-chloropropoxy)-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-3-nitrobenzamide
SMILESCC1CCN(c2ccc(NC(=O)c3ccc(OCCCCl)c([N+](=O)[O-])c3)cn2)CC1
InChIInChI=1S/C21H25ClN4O4/c1-15-7-10-25(11-8-15)20-6-4-17(14-23-20)24-21(27)16-3-5-19(30-12-2-9-22)18(13-16)26(28)29/h3-6,13-15H,2,7-12H2,1H3,(H,24,27)
InChIKeyYQZGVCIAAKFXEF-UHFFFAOYSA-N
XLogP4.49
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropoxy)-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-3-nitrobenzamide?
The IUPAC name of 4-(3-chloropropoxy)-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-3-nitrobenzamide (CID 166635046) is 4-(3-chloropropoxy)-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(3-chloropropoxy)-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-3-nitrobenzamide?
The canonical SMILES for 4-(3-chloropropoxy)-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-3-nitrobenzamide is CC1CCN(c2ccc(NC(=O)c3ccc(OCCCCl)c([N+](=O)[O-])c3)cn2)CC1.
What is the InChIKey of 4-(3-chloropropoxy)-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-3-nitrobenzamide?
The InChIKey is YQZGVCIAAKFXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c1-15-7-10-25(11-8-15)20-6-4-17(14-23-20)24-21(27)16-3-5-19(30-12-2-9-22)18(13-16)26(28)29/h3-6,13-15H,2,7-12H2,1H3,(H,24,27).
What are the key properties of 4-(3-chloropropoxy)-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-3-nitrobenzamide?
4-(3-chloropropoxy)-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-3-nitrobenzamide has a molecular weight of 432.91 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropoxy)-N-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-3-nitrobenzamide is sourced from PubChem (CID 166635046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).