[4-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone

C21H25ClN2O2 — CID 44570987

IUPAC[4-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C)CC2)ccc1C(CO)c1cccc(Cl)c1
InChIInChI=1S/C21H25ClN2O2/c1-15-12-17(21(26)24-10-8-23(2)9-11-24)6-7-19(15)20(14-25)16-4-3-5-18(22)13-16/h3-7,12-13,20,25H,8-11,14H2,1-2H3
InChIKeyWYOFDRJSNCFHDU-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.16
Rot. Bonds4

About [4-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone

[4-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 44570987) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is [4-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID44570987
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name[4-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C)CC2)ccc1C(CO)c1cccc(Cl)c1
InChIInChI=1S/C21H25ClN2O2/c1-15-12-17(21(26)24-10-8-23(2)9-11-24)6-7-19(15)20(14-25)16-4-3-5-18(22)13-16/h3-7,12-13,20,25H,8-11,14H2,1-2H3
InChIKeyWYOFDRJSNCFHDU-UHFFFAOYSA-N
XLogP3.16
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone (CID 44570987) is [4-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone is Cc1cc(C(=O)N2CCN(C)CC2)ccc1C(CO)c1cccc(Cl)c1.
What is the InChIKey of [4-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WYOFDRJSNCFHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-15-12-17(21(26)24-10-8-23(2)9-11-24)6-7-19(15)20(14-25)16-4-3-5-18(22)13-16/h3-7,12-13,20,25H,8-11,14H2,1-2H3.
What are the key properties of [4-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 372.90 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-chlorophenyl)-2-hydroxyethyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 44570987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).