1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one

C17H22ClNO3 — CID 82050847

IUPAC1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(CCC(=O)c2cc3c(cc2Cl)OCCO3)CC1
InChIInChI=1S/C17H22ClNO3/c1-12-2-5-19(6-3-12)7-4-15(20)13-10-16-17(11-14(13)18)22-9-8-21-16/h10-12H,2-9H2,1H3
InChIKeyQHVQROREWHTPQT-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.42
Rot. Bonds4

About 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one

1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 82050847) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID82050847
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(CCC(=O)c2cc3c(cc2Cl)OCCO3)CC1
InChIInChI=1S/C17H22ClNO3/c1-12-2-5-19(6-3-12)7-4-15(20)13-10-16-17(11-14(13)18)22-9-8-21-16/h10-12H,2-9H2,1H3
InChIKeyQHVQROREWHTPQT-UHFFFAOYSA-N
XLogP3.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one
CID 43340577
6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one
CID 178137220
4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
CID 43152813
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone
CID 82050861
1-(3-chloro-4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82052845
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 35418335
3-[3-(4-methylpiperidin-1-yl)propanoyl]chromen-2-one
CID 25156898
1-(6-chloro-1,3-benzodioxol-5-yl)-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 82050829
1-[3-(2,5-dichlorophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 82073050
1-(2,5-dichlorophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 82050124
6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride
CID 82632082
1-(3-chloro-4-propoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82052898

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one (CID 82050847) is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one is CC1CCN(CCC(=O)c2cc3c(cc2Cl)OCCO3)CC1.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is QHVQROREWHTPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-12-2-5-19(6-3-12)7-4-15(20)13-10-16-17(11-14(13)18)22-9-8-21-16/h10-12H,2-9H2,1H3.
What are the key properties of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one?
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 323.82 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 82050847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).