[4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone

C22H32N2O4 — CID 146076167

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone
SMILESNCCCOC1CCN(C(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)CC1
InChIInChI=1S/C22H32N2O4/c23-10-3-13-26-18-6-11-24(12-7-18)21(25)22(8-1-2-9-22)17-4-5-19-20(16-17)28-15-14-27-19/h4-5,16,18H,1-3,6-15,23H2
InChIKeyFTJWHXMMLOGWHK-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.63
Rot. Bonds6

About [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone

[4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone (PubChem CID 146076167) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone
PubChem CID146076167
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone
SMILESNCCCOC1CCN(C(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)CC1
InChIInChI=1S/C22H32N2O4/c23-10-3-13-26-18-6-11-24(12-7-18)21(25)22(8-1-2-9-22)17-4-5-19-20(16-17)28-15-14-27-19/h4-5,16,18H,1-3,6-15,23H2
InChIKeyFTJWHXMMLOGWHK-UHFFFAOYSA-N
XLogP2.63
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.63
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-(3-aminopropoxy)piperidin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone;hydrochloride
CID 119664552
[4-(3-aminopropoxy)piperidin-1-yl]-(1-phenylcyclopropyl)methanone;hydrochloride
CID 119661960
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 119662597
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-morpholin-4-ylmethanone
CID 113198624
[4-(3-aminopropoxy)piperidin-1-yl]-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 119664663
N-(1,3-benzodioxol-5-yl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentanecarbonyl]piperidine-4-carboxamide
CID 39641294
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentanecarbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 46483094
ethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate
CID 95351106
(2-morpholin-4-yl-2-oxoethyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 26989506
1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carbohydrazide
CID 116844402
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-phenylpiperazin-1-yl)methanone
CID 113198662
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanone;hydrochloride
CID 119661780

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone (CID 146076167) is [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone is NCCCOC1CCN(C(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)CC1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone?
The InChIKey is FTJWHXMMLOGWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c23-10-3-13-26-18-6-11-24(12-7-18)21(25)22(8-1-2-9-22)17-4-5-19-20(16-17)28-15-14-27-19/h4-5,16,18H,1-3,6-15,23H2.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone?
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone has a molecular weight of 388.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanone is sourced from PubChem (CID 146076167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).