4-[4-(1-acetylpiperidin-4-yl)butoxy]-2-chloro-N-methylbenzamide;3-methoxyphenol

C26H35ClN2O5 — CID 142321091

IUPAC4-[4-(1-acetylpiperidin-4-yl)butoxy]-2-chloro-N-methylbenzamide;3-methoxyphenol
SMILESCNC(=O)c1ccc(OCCCCC2CCN(C(C)=O)CC2)cc1Cl.COc1cccc(O)c1
InChIInChI=1S/C19H27ClN2O3.C7H8O2/c1-14(23)22-10-8-15(9-11-22)5-3-4-12-25-16-6-7-17(18(20)13-16)19(24)21-2;1-9-7-4-2-3-6(8)5-7/h6-7,13,15H,3-5,8-12H2,1-2H3,(H,21,24);2-5,8H,1H3
InChIKeyORQREMYXKMELIR-UHFFFAOYSA-N
MW491.03 g/mol
LogP4.91
Rot. Bonds8

About 4-[4-(1-acetylpiperidin-4-yl)butoxy]-2-chloro-N-methylbenzamide;3-methoxyphenol

4-[4-(1-acetylpiperidin-4-yl)butoxy]-2-chloro-N-methylbenzamide;3-methoxyphenol (PubChem CID 142321091) has the molecular formula C26H35ClN2O5 and a molecular weight of 491.03 g/mol. Its IUPAC name is 4-[4-(1-acetylpiperidin-4-yl)butoxy]-2-chloro-N-methylbenzamide;3-methoxyphenol.

Molecular Properties

Compound Name4-[4-(1-acetylpiperidin-4-yl)butoxy]-2-chloro-N-methylbenzamide;3-methoxyphenol
PubChem CID142321091
Molecular FormulaC26H35ClN2O5
Molecular Weight491.03 g/mol
Exact Mass490.22
IUPAC Name4-[4-(1-acetylpiperidin-4-yl)butoxy]-2-chloro-N-methylbenzamide;3-methoxyphenol
SMILESCNC(=O)c1ccc(OCCCCC2CCN(C(C)=O)CC2)cc1Cl.COc1cccc(O)c1
InChIInChI=1S/C19H27ClN2O3.C7H8O2/c1-14(23)22-10-8-15(9-11-22)5-3-4-12-25-16-6-7-17(18(20)13-16)19(24)21-2;1-9-7-4-2-3-6(8)5-7/h6-7,13,15H,3-5,8-12H2,1-2H3,(H,21,24);2-5,8H,1H3
InChIKeyORQREMYXKMELIR-UHFFFAOYSA-N
XLogP4.91
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.03
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-acetylpiperidin-4-yl)butoxy]-2-chloro-N-methylbenzamide;3-methoxyphenol?
The IUPAC name of 4-[4-(1-acetylpiperidin-4-yl)butoxy]-2-chloro-N-methylbenzamide;3-methoxyphenol (CID 142321091) is 4-[4-(1-acetylpiperidin-4-yl)butoxy]-2-chloro-N-methylbenzamide;3-methoxyphenol.
What is the SMILES notation for 4-[4-(1-acetylpiperidin-4-yl)butoxy]-2-chloro-N-methylbenzamide;3-methoxyphenol?
The canonical SMILES for 4-[4-(1-acetylpiperidin-4-yl)butoxy]-2-chloro-N-methylbenzamide;3-methoxyphenol is CNC(=O)c1ccc(OCCCCC2CCN(C(C)=O)CC2)cc1Cl.COc1cccc(O)c1.
What is the InChIKey of 4-[4-(1-acetylpiperidin-4-yl)butoxy]-2-chloro-N-methylbenzamide;3-methoxyphenol?
The InChIKey is ORQREMYXKMELIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3.C7H8O2/c1-14(23)22-10-8-15(9-11-22)5-3-4-12-25-16-6-7-17(18(20)13-16)19(24)21-2;1-9-7-4-2-3-6(8)5-7/h6-7,13,15H,3-5,8-12H2,1-2H3,(H,21,24);2-5,8H,1H3.
What are the key properties of 4-[4-(1-acetylpiperidin-4-yl)butoxy]-2-chloro-N-methylbenzamide;3-methoxyphenol?
4-[4-(1-acetylpiperidin-4-yl)butoxy]-2-chloro-N-methylbenzamide;3-methoxyphenol has a molecular weight of 491.03 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-acetylpiperidin-4-yl)butoxy]-2-chloro-N-methylbenzamide;3-methoxyphenol is sourced from PubChem (CID 142321091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).