1-[3-(3,4-dichlorophenyl)-4-(ethylamino)butan-2-yl]-4-phenylpiperidin-4-ol;hydrochloride

C23H31Cl3N2O — CID 67824870

IUPAC1-[3-(3,4-dichlorophenyl)-4-(ethylamino)butan-2-yl]-4-phenylpiperidin-4-ol;hydrochloride
SMILESCCNCC(c1ccc(Cl)c(Cl)c1)C(C)N1CCC(O)(c2ccccc2)CC1.Cl
InChIInChI=1S/C23H30Cl2N2O.ClH/c1-3-26-16-20(18-9-10-21(24)22(25)15-18)17(2)27-13-11-23(28,12-14-27)19-7-5-4-6-8-19;/h4-10,15,17,20,26,28H,3,11-14,16H2,1-2H3;1H
InChIKeyUIUXEECKZPNLRR-UHFFFAOYSA-N
MW457.87 g/mol
LogP5.48
Rot. Bonds7

About 1-[3-(3,4-dichlorophenyl)-4-(ethylamino)butan-2-yl]-4-phenylpiperidin-4-ol;hydrochloride

1-[3-(3,4-dichlorophenyl)-4-(ethylamino)butan-2-yl]-4-phenylpiperidin-4-ol;hydrochloride (PubChem CID 67824870) has the molecular formula C23H31Cl3N2O and a molecular weight of 457.87 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-4-(ethylamino)butan-2-yl]-4-phenylpiperidin-4-ol;hydrochloride.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-4-(ethylamino)butan-2-yl]-4-phenylpiperidin-4-ol;hydrochloride
PubChem CID67824870
Molecular FormulaC23H31Cl3N2O
Molecular Weight457.87 g/mol
Exact Mass456.15
IUPAC Name1-[3-(3,4-dichlorophenyl)-4-(ethylamino)butan-2-yl]-4-phenylpiperidin-4-ol;hydrochloride
SMILESCCNCC(c1ccc(Cl)c(Cl)c1)C(C)N1CCC(O)(c2ccccc2)CC1.Cl
InChIInChI=1S/C23H30Cl2N2O.ClH/c1-3-26-16-20(18-9-10-21(24)22(25)15-18)17(2)27-13-11-23(28,12-14-27)19-7-5-4-6-8-19;/h4-10,15,17,20,26,28H,3,11-14,16H2,1-2H3;1H
InChIKeyUIUXEECKZPNLRR-UHFFFAOYSA-N
XLogP5.48
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.87
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-4-(ethylamino)butan-2-yl]-4-phenylpiperidin-4-ol;hydrochloride?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-4-(ethylamino)butan-2-yl]-4-phenylpiperidin-4-ol;hydrochloride (CID 67824870) is 1-[3-(3,4-dichlorophenyl)-4-(ethylamino)butan-2-yl]-4-phenylpiperidin-4-ol;hydrochloride.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-4-(ethylamino)butan-2-yl]-4-phenylpiperidin-4-ol;hydrochloride?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-4-(ethylamino)butan-2-yl]-4-phenylpiperidin-4-ol;hydrochloride is CCNCC(c1ccc(Cl)c(Cl)c1)C(C)N1CCC(O)(c2ccccc2)CC1.Cl.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-4-(ethylamino)butan-2-yl]-4-phenylpiperidin-4-ol;hydrochloride?
The InChIKey is UIUXEECKZPNLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N2O.ClH/c1-3-26-16-20(18-9-10-21(24)22(25)15-18)17(2)27-13-11-23(28,12-14-27)19-7-5-4-6-8-19;/h4-10,15,17,20,26,28H,3,11-14,16H2,1-2H3;1H.
What are the key properties of 1-[3-(3,4-dichlorophenyl)-4-(ethylamino)butan-2-yl]-4-phenylpiperidin-4-ol;hydrochloride?
1-[3-(3,4-dichlorophenyl)-4-(ethylamino)butan-2-yl]-4-phenylpiperidin-4-ol;hydrochloride has a molecular weight of 457.87 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-4-(ethylamino)butan-2-yl]-4-phenylpiperidin-4-ol;hydrochloride is sourced from PubChem (CID 67824870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).