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

C26H34Cl2N2O4 — CID 19081987

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

1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]propan-1-one;hydrochloride (PubChem CID 19081987) has the molecular formula C26H34Cl2N2O4 and a molecular weight of 509.47 g/mol. Its IUPAC name is 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]propan-1-one;hydrochloride
• PubChem CID: 19081987
• Molecular Formula: C26H34Cl2N2O4
• Molecular Weight: 509.47 g/mol
• Exact Mass: 508.19
• IUPAC Name: 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]propan-1-one;hydrochloride
• SMILES: COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCCc2ccc3c(c2)OCCO3)CC1.Cl
• InChI: InChI=1S/C26H33ClN2O4.ClH/c1-31-25-17-22(28)21(27)16-20(25)23(30)6-4-18-8-11-29(12-9-18)10-2-3-19-5-7-24-26(15-19)33-14-13-32-24;/h5,7,15-18H,2-4,6,8-14,28H2,1H3;1H
• InChIKey: NMYKJQINJVKWAU-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-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]propan-1-one;hydrochloride?

The IUPAC name of 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]propan-1-one;hydrochloride (CID 19081987) is 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]propan-1-one;hydrochloride.

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

The canonical SMILES for 1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]propan-1-one;hydrochloride is COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCCc2ccc3c(c2)OCCO3)CC1.Cl.

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

The InChIKey is NMYKJQINJVKWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O4.ClH/c1-31-25-17-22(28)21(27)16-20(25)23(30)6-4-18-8-11-29(12-9-18)10-2-3-19-5-7-24-26(15-19)33-14-13-32-24;/h5,7,15-18H,2-4,6,8-14,28H2,1H3;1H.

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

1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)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-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 19081987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).