4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide

C25H27ClN2O5 — CID 25482268

IUPAC4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide
SMILESO=C(NCCCC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O5/c26-20-6-3-18(4-7-20)25(31)27-11-1-2-23(29)28-12-9-17(10-13-28)24(30)19-5-8-21-22(16-19)33-15-14-32-21/h3-8,16-17H,1-2,9-15H2,(H,27,31)
InChIKeyQLTKBEQGYXJCQG-UHFFFAOYSA-N
MW470.95 g/mol
LogP3.74
Rot. Bonds7

About 4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide

4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide (PubChem CID 25482268) has the molecular formula C25H27ClN2O5 and a molecular weight of 470.95 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide
PubChem CID25482268
Molecular FormulaC25H27ClN2O5
Molecular Weight470.95 g/mol
Exact Mass470.16
IUPAC Name4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide
SMILESO=C(NCCCC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN2O5/c26-20-6-3-18(4-7-20)25(31)27-11-1-2-23(29)28-12-9-17(10-13-28)24(30)19-5-8-21-22(16-19)33-15-14-32-21/h3-8,16-17H,1-2,9-15H2,(H,27,31)
InChIKeyQLTKBEQGYXJCQG-UHFFFAOYSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.95
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(2S)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 25482263
4-chloro-N-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]-4-oxobutyl]benzamide
CID 48734491
4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]benzamide
CID 7994984
4-chloro-N-[4-oxo-4-(4-phenylpiperidin-1-yl)butyl]benzamide
CID 39582079
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride
CID 119411425
4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide
CID 32611678
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 1438189
N-[4-[4-(3-aminopropoxy)piperidin-1-yl]-4-oxobutyl]-4-chlorobenzamide
CID 119663213
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
CID 38206225
2-(3-bromo-4-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]ethanone
CID 55856051
[1-[2-(4-chlorophenoxy)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 17444810
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-methylbutan-1-one
CID 51332148

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide (CID 25482268) is 4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide is O=C(NCCCC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide?
The InChIKey is QLTKBEQGYXJCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O5/c26-20-6-3-18(4-7-20)25(31)27-11-1-2-23(29)28-12-9-17(10-13-28)24(30)19-5-8-21-22(16-19)33-15-14-32-21/h3-8,16-17H,1-2,9-15H2,(H,27,31).
What are the key properties of 4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide?
4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide has a molecular weight of 470.95 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide is sourced from PubChem (CID 25482268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).