1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(1-butylpiperidin-4-yl)propan-1-one

C20H29ClN2O3 — CID 10429901

IUPAC1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(1-butylpiperidin-4-yl)propan-1-one
SMILESCCCCN1CCC(CCC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
InChIInChI=1S/C20H29ClN2O3/c1-2-3-8-23-9-6-14(7-10-23)4-5-17(24)15-13-16(21)18(22)20-19(15)25-11-12-26-20/h13-14H,2-12,22H2,1H3
InChIKeyQXFNGJPFCRRVMR-UHFFFAOYSA-N
MW380.92 g/mol
LogP4.17
Rot. Bonds7

About 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(1-butylpiperidin-4-yl)propan-1-one

1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(1-butylpiperidin-4-yl)propan-1-one (PubChem CID 10429901) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(1-butylpiperidin-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(1-butylpiperidin-4-yl)propan-1-one
PubChem CID10429901
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Name1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(1-butylpiperidin-4-yl)propan-1-one
SMILESCCCCN1CCC(CCC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
InChIInChI=1S/C20H29ClN2O3/c1-2-3-8-23-9-6-14(7-10-23)4-5-17(24)15-13-16(21)18(22)20-19(15)25-11-12-26-20/h13-14H,2-12,22H2,1H3
InChIKeyQXFNGJPFCRRVMR-UHFFFAOYSA-N
XLogP4.17
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(1-butylpiperidin-4-yl)propan-1-one?
The IUPAC name of 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(1-butylpiperidin-4-yl)propan-1-one (CID 10429901) is 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(1-butylpiperidin-4-yl)propan-1-one.
What is the SMILES notation for 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(1-butylpiperidin-4-yl)propan-1-one?
The canonical SMILES for 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(1-butylpiperidin-4-yl)propan-1-one is CCCCN1CCC(CCC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1.
What is the InChIKey of 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(1-butylpiperidin-4-yl)propan-1-one?
The InChIKey is QXFNGJPFCRRVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O3/c1-2-3-8-23-9-6-14(7-10-23)4-5-17(24)15-13-16(21)18(22)20-19(15)25-11-12-26-20/h13-14H,2-12,22H2,1H3.
What are the key properties of 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(1-butylpiperidin-4-yl)propan-1-one?
1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(1-butylpiperidin-4-yl)propan-1-one has a molecular weight of 380.92 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-(1-butylpiperidin-4-yl)propan-1-one is sourced from PubChem (CID 10429901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).