1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride

C15H21Cl3N4O2 — CID 131734446

IUPAC1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride
SMILESCl.O=C(CNc1cc(Cl)c(Cl)cc1O)N1CCN(C2CNC2)CC1
InChIInChI=1S/C15H20Cl2N4O2.ClH/c16-11-5-13(14(22)6-12(11)17)19-9-15(23)21-3-1-20(2-4-21)10-7-18-8-10;/h5-6,10,18-19,22H,1-4,7-9H2;1H
InChIKeyKOOGUQZFUWSNLM-UHFFFAOYSA-N
MW395.72 g/mol
LogP1.65
Rot. Bonds4

About 1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride

1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride (PubChem CID 131734446) has the molecular formula C15H21Cl3N4O2 and a molecular weight of 395.72 g/mol. Its IUPAC name is 1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride
PubChem CID131734446
Molecular FormulaC15H21Cl3N4O2
Molecular Weight395.72 g/mol
Exact Mass394.07
IUPAC Name1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride
SMILESCl.O=C(CNc1cc(Cl)c(Cl)cc1O)N1CCN(C2CNC2)CC1
InChIInChI=1S/C15H20Cl2N4O2.ClH/c16-11-5-13(14(22)6-12(11)17)19-9-15(23)21-3-1-20(2-4-21)10-7-18-8-10;/h5-6,10,18-19,22H,1-4,7-9H2;1H
InChIKeyKOOGUQZFUWSNLM-UHFFFAOYSA-N
XLogP1.65
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.72
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride?
The IUPAC name of 1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride (CID 131734446) is 1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride?
The canonical SMILES for 1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride is Cl.O=C(CNc1cc(Cl)c(Cl)cc1O)N1CCN(C2CNC2)CC1.
What is the InChIKey of 1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride?
The InChIKey is KOOGUQZFUWSNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N4O2.ClH/c16-11-5-13(14(22)6-12(11)17)19-9-15(23)21-3-1-20(2-4-21)10-7-18-8-10;/h5-6,10,18-19,22H,1-4,7-9H2;1H.
What are the key properties of 1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride?
1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride has a molecular weight of 395.72 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride is sourced from PubChem (CID 131734446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).