N-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide

C26H30N2O5 — CID 42934506

IUPACN-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
SMILESCC(=O)NC(CC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(C)cc1
InChIInChI=1S/C26H30N2O5/c1-17-3-5-19(6-4-17)22(27-18(2)29)16-25(30)28-11-9-20(10-12-28)26(31)21-7-8-23-24(15-21)33-14-13-32-23/h3-8,15,20,22H,9-14,16H2,1-2H3,(H,27,29)
InChIKeyXJXJDJGBAWTJOC-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.46
Rot. Bonds6

About N-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide

N-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide (PubChem CID 42934506) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
PubChem CID42934506
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC NameN-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
SMILESCC(=O)NC(CC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(C)cc1
InChIInChI=1S/C26H30N2O5/c1-17-3-5-19(6-4-17)22(27-18(2)29)16-25(30)28-11-9-20(10-12-28)26(31)21-7-8-23-24(15-21)33-14-13-32-23/h3-8,15,20,22H,9-14,16H2,1-2H3,(H,27,29)
InChIKeyXJXJDJGBAWTJOC-UHFFFAOYSA-N
XLogP3.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one
CID 46449744
N-[3-(4-hydroxypiperidin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 110883945
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
CID 38206225
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 119546172
N-[(1R)-1-(4-chlorophenyl)-3-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-oxopropyl]acetamide
CID 25477270
1-[3-acetamido-3-(4-methylphenyl)propanoyl]-N-butylpiperidine-4-carboxamide
CID 86985211
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-methylbutan-1-one
CID 51332148
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 131896032
N-[(1R)-3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 30136874
(E)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 41310868
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methanone
CID 25469740

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
The IUPAC name of N-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide (CID 42934506) is N-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide.
What is the SMILES notation for N-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
The canonical SMILES for N-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide is CC(=O)NC(CC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(C)cc1.
What is the InChIKey of N-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
The InChIKey is XJXJDJGBAWTJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-17-3-5-19(6-4-17)22(27-18(2)29)16-25(30)28-11-9-20(10-12-28)26(31)21-7-8-23-24(15-21)33-14-13-32-23/h3-8,15,20,22H,9-14,16H2,1-2H3,(H,27,29).
What are the key properties of N-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
N-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide has a molecular weight of 450.54 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide is sourced from PubChem (CID 42934506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).