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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Related Compounds

2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide
CID 142321203
2-chloro-N,N-dimethyl-4-[4-[1-[4,4,4-trifluoro-3-(3-methoxyphenyl)butanoyl]piperidin-4-yl]butoxy]benzamide
CID 134434085
2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155024329
2-chloro-N-ethyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
CID 154612862
2-chloro-N,N-dimethyl-4-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]butoxy]benzamide
CID 155039598
2-chloro-N-cyclopropyl-4-[4-[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]benzamide
CID 155024353
2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide
CID 153291091
N-[(1-acetylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 110736146
1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 53150715
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
2-chloro-4-[2-(4-methoxyphenoxy)ethylamino]-N-methylbenzamide
CID 47064308
1-[4-[4-[3-chloro-4-(2-methylpyrrolidine-1-carbonyl)phenoxy]butyl]piperidin-1-yl]-3,3,3-trifluoro-2-phenylpropan-1-one
CID 142321114

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).