1-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]benzimidazol-2-one

C35H46N6O3 — CID 98456832

IUPAC1-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]benzimidazol-2-one
SMILESO=c1n(C[C@H](O)CN2CCN(Cc3ccccc3)CC2)c2ccccc2n1C[C@@H](O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C35H46N6O3/c42-31(25-38-19-15-36(16-20-38)23-29-9-3-1-4-10-29)27-40-33-13-7-8-14-34(33)41(35(40)44)28-32(43)26-39-21-17-37(18-22-39)24-30-11-5-2-6-12-30/h1-14,31-32,42-43H,15-28H2/t31-,32+
InChIKeyLIQWPQFTKPEFJH-MEKGRNQZSA-N
MW598.79 g/mol
LogP2.16
Rot. Bonds12

About 1-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]benzimidazol-2-one

1-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]benzimidazol-2-one (PubChem CID 98456832) has the molecular formula C35H46N6O3 and a molecular weight of 598.79 g/mol. Its IUPAC name is 1-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]benzimidazol-2-one
PubChem CID98456832
Molecular FormulaC35H46N6O3
Molecular Weight598.79 g/mol
Exact Mass598.36
IUPAC Name1-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]benzimidazol-2-one
SMILESO=c1n(C[C@H](O)CN2CCN(Cc3ccccc3)CC2)c2ccccc2n1C[C@@H](O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C35H46N6O3/c42-31(25-38-19-15-36(16-20-38)23-29-9-3-1-4-10-29)27-40-33-13-7-8-14-34(33)41(35(40)44)28-32(43)26-39-21-17-37(18-22-39)24-30-11-5-2-6-12-30/h1-14,31-32,42-43H,15-28H2/t31-,32+
InChIKeyLIQWPQFTKPEFJH-MEKGRNQZSA-N
XLogP2.16
TPSA80.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]benzimidazol-2-one?
The IUPAC name of 1-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]benzimidazol-2-one (CID 98456832) is 1-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]benzimidazol-2-one.
What is the SMILES notation for 1-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]benzimidazol-2-one?
The canonical SMILES for 1-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]benzimidazol-2-one is O=c1n(C[C@H](O)CN2CCN(Cc3ccccc3)CC2)c2ccccc2n1C[C@@H](O)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]benzimidazol-2-one?
The InChIKey is LIQWPQFTKPEFJH-MEKGRNQZSA-N. The full InChI is InChI=1S/C35H46N6O3/c42-31(25-38-19-15-36(16-20-38)23-29-9-3-1-4-10-29)27-40-33-13-7-8-14-34(33)41(35(40)44)28-32(43)26-39-21-17-37(18-22-39)24-30-11-5-2-6-12-30/h1-14,31-32,42-43H,15-28H2/t31-,32+.
What are the key properties of 1-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]benzimidazol-2-one?
1-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]benzimidazol-2-one has a molecular weight of 598.79 g/mol, XLogP of 2.16, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]-3-[(2S)-3-(4-benzylpiperazin-1-yl)-2-hydroxypropyl]benzimidazol-2-one is sourced from PubChem (CID 98456832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).