2-[1-[(2-ethoxyphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol

C25H32N4O2 — CID 45240741

IUPAC2-[1-[(2-ethoxyphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol
SMILESCCOc1ccccc1CN1CCN(Cc2cccn2-c2cccnc2)CC1CCO
InChIInChI=1S/C25H32N4O2/c1-2-31-25-10-4-3-7-21(25)18-28-15-14-27(19-23(28)11-16-30)20-24-9-6-13-29(24)22-8-5-12-26-17-22/h3-10,12-13,17,23,30H,2,11,14-16,18-20H2,1H3
InChIKeyFJCBEZMJVXLOSR-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.34
Rot. Bonds9

About 2-[1-[(2-ethoxyphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol

2-[1-[(2-ethoxyphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 45240741) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2-[1-[(2-ethoxyphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(2-ethoxyphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol
PubChem CID45240741
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name2-[1-[(2-ethoxyphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol
SMILESCCOc1ccccc1CN1CCN(Cc2cccn2-c2cccnc2)CC1CCO
InChIInChI=1S/C25H32N4O2/c1-2-31-25-10-4-3-7-21(25)18-28-15-14-27(19-23(28)11-16-30)20-24-9-6-13-29(24)22-8-5-12-26-17-22/h3-10,12-13,17,23,30H,2,11,14-16,18-20H2,1H3
InChIKeyFJCBEZMJVXLOSR-UHFFFAOYSA-N
XLogP3.34
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-ethoxyphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-[(2-ethoxyphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol (CID 45240741) is 2-[1-[(2-ethoxyphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[(2-ethoxyphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-[(2-ethoxyphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol is CCOc1ccccc1CN1CCN(Cc2cccn2-c2cccnc2)CC1CCO.
What is the InChIKey of 2-[1-[(2-ethoxyphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?
The InChIKey is FJCBEZMJVXLOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-2-31-25-10-4-3-7-21(25)18-28-15-14-27(19-23(28)11-16-30)20-24-9-6-13-29(24)22-8-5-12-26-17-22/h3-10,12-13,17,23,30H,2,11,14-16,18-20H2,1H3.
What are the key properties of 2-[1-[(2-ethoxyphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol?
2-[1-[(2-ethoxyphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 420.56 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-ethoxyphenyl)methyl]-4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45240741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).