1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]propan-1-one;hydrochloride

C26H34Cl2N2O4 — CID 23202583

About 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]propan-1-one;hydrochloride

1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]propan-1-one;hydrochloride (PubChem CID 23202583) has the molecular formula C26H34Cl2N2O4 and a molecular weight of 509.47 g/mol. Its IUPAC name is 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]propan-1-one;hydrochloride
• PubChem CID: 23202583
• Molecular Formula: C26H34Cl2N2O4
• Molecular Weight: 509.47 g/mol
• Exact Mass: 508.19
• IUPAC Name: 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]propan-1-one;hydrochloride
• SMILES: COc1ccc(CCCN2CCC(CCC(=O)c3cc(Cl)c(N)c4c3OCCO4)CC2)cc1.Cl
• InChI: InChI=1S/C26H33ClN2O4.ClH/c1-31-20-7-4-18(5-8-20)3-2-12-29-13-10-19(11-14-29)6-9-23(30)21-17-22(27)24(28)26-25(21)32-15-16-33-26;/h4-5,7-8,17,19H,2-3,6,9-16,28H2,1H3;1H
• InChIKey: YOILFFKZYJKLJB-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 74.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.47
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]propan-1-one;hydrochloride?

The IUPAC name of 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]propan-1-one;hydrochloride (CID 23202583) is 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]propan-1-one;hydrochloride.

What is the SMILES notation for 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]propan-1-one;hydrochloride?

The canonical SMILES for 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]propan-1-one;hydrochloride is COc1ccc(CCCN2CCC(CCC(=O)c3cc(Cl)c(N)c4c3OCCO4)CC2)cc1.Cl.

What is the InChIKey of 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]propan-1-one;hydrochloride?

The InChIKey is YOILFFKZYJKLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O4.ClH/c1-31-20-7-4-18(5-8-20)3-2-12-29-13-10-19(11-14-29)6-9-23(30)21-17-22(27)24(28)26-25(21)32-15-16-33-26;/h4-5,7-8,17,19H,2-3,6,9-16,28H2,1H3;1H.

What are the key properties of 1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]propan-1-one;hydrochloride?

1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]propan-1-one;hydrochloride has a molecular weight of 509.47 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-[3-(4-methoxyphenyl)propyl]piperidin-4-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 23202583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).