2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol

C25H29ClN2O2 — CID 58368990

IUPAC2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol
SMILESCC(C(O)c1ccc2c(Cl)c(CO)ccc2c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H29ClN2O2/c1-18(28-13-11-27(12-14-28)16-19-5-3-2-4-6-19)25(30)21-9-10-23-20(15-21)7-8-22(17-29)24(23)26/h2-10,15,18,25,29-30H,11-14,16-17H2,1H3
InChIKeyORCOIJMUGPINPE-UHFFFAOYSA-N
MW424.97 g/mol
LogP4.23
Rot. Bonds6

About 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol

2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol (PubChem CID 58368990) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol
PubChem CID58368990
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol
SMILESCC(C(O)c1ccc2c(Cl)c(CO)ccc2c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H29ClN2O2/c1-18(28-13-11-27(12-14-28)16-19-5-3-2-4-6-19)25(30)21-9-10-23-20(15-21)7-8-22(17-29)24(23)26/h2-10,15,18,25,29-30H,11-14,16-17H2,1H3
InChIKeyORCOIJMUGPINPE-UHFFFAOYSA-N
XLogP4.23
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol (CID 58368990) is 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol is CC(C(O)c1ccc2c(Cl)c(CO)ccc2c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol?
The InChIKey is ORCOIJMUGPINPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c1-18(28-13-11-27(12-14-28)16-19-5-3-2-4-6-19)25(30)21-9-10-23-20(15-21)7-8-22(17-29)24(23)26/h2-10,15,18,25,29-30H,11-14,16-17H2,1H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol?
2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol has a molecular weight of 424.97 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol is sourced from PubChem (CID 58368990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).