1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one

C35H38N2O3 — CID 19958773

IUPAC1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H38N2O3/c38-31(27-40-34-19-11-10-18-32(34)33(39)21-20-28-12-4-1-5-13-28)26-36-22-24-37(25-23-36)35(29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-19,31,35,38H,20-27H2
InChIKeyYRDBYJNFZJBXNY-UHFFFAOYSA-N
MW534.70 g/mol
LogP5.65
Rot. Bonds12

About 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one

1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one (PubChem CID 19958773) has the molecular formula C35H38N2O3 and a molecular weight of 534.70 g/mol. Its IUPAC name is 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
PubChem CID19958773
Molecular FormulaC35H38N2O3
Molecular Weight534.70 g/mol
Exact Mass534.29
IUPAC Name1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H38N2O3/c38-31(27-40-34-19-11-10-18-32(34)33(39)21-20-28-12-4-1-5-13-28)26-36-22-24-37(25-23-36)35(29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-19,31,35,38H,20-27H2
InChIKeyYRDBYJNFZJBXNY-UHFFFAOYSA-N
XLogP5.65
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one (CID 19958773) is 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
The InChIKey is YRDBYJNFZJBXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O3/c38-31(27-40-34-19-11-10-18-32(34)33(39)21-20-28-12-4-1-5-13-28)26-36-22-24-37(25-23-36)35(29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-19,31,35,38H,20-27H2.
What are the key properties of 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one?
1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one has a molecular weight of 534.70 g/mol, XLogP of 5.65, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one is sourced from PubChem (CID 19958773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).