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

C18H26N2O4 — CID 119662439

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCC1Oc2ccccc2OC1C(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C18H26N2O4/c1-13-17(24-16-6-3-2-5-15(16)23-13)18(21)20-10-7-14(8-11-20)22-12-4-9-19/h2-3,5-6,13-14,17H,4,7-12,19H2,1H3
InChIKeyPSIWHSJVUCTHPB-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.57
Rot. Bonds5

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

[4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 119662439) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
PubChem CID119662439
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESCC1Oc2ccccc2OC1C(=O)N1CCC(OCCCN)CC1
InChIInChI=1S/C18H26N2O4/c1-13-17(24-16-6-3-2-5-15(16)23-13)18(21)20-10-7-14(8-11-20)22-12-4-9-19/h2-3,5-6,13-14,17H,4,7-12,19H2,1H3
InChIKeyPSIWHSJVUCTHPB-UHFFFAOYSA-N
XLogP1.57
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.57
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]-(3,4-dihydro-2H-chromen-3-yl)methanone
CID 119664571
azepan-1-yl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 94061459
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]methanone
CID 90566437
N-[1-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-4-yl]acetamide
CID 94351144
[4-(3-aminopropoxy)piperidin-1-yl]-(4-phenylcyclohexyl)methanone
CID 119663109
phenyl 4-(3-aminopropoxy)piperidine-1-carboxylate
CID 79736999
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 115775377
[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
CID 97104983
1-[4-(3-aminopropoxy)piperidin-1-yl]-2,2-diphenylethanone
CID 119663605
[4-(3-aminopropoxy)piperidin-1-yl]-cyclopent-3-en-1-ylmethanone
CID 79732328
[4-(3-aminopropoxy)piperidin-1-yl]-(1-phenylcyclopropyl)methanone;hydrochloride
CID 119661960
[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 18273478

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 119662439) is [4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone is CC1Oc2ccccc2OC1C(=O)N1CCC(OCCCN)CC1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The InChIKey is PSIWHSJVUCTHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13-17(24-16-6-3-2-5-15(16)23-13)18(21)20-10-7-14(8-11-20)22-12-4-9-19/h2-3,5-6,13-14,17H,4,7-12,19H2,1H3.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
[4-(3-aminopropoxy)piperidin-1-yl]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 334.42 g/mol, XLogP of 1.57, 5 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]-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 119662439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).