2-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-quinolin-4-one

C24H29N3O2 — CID 23723998

IUPAC2-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-quinolin-4-one
SMILESCc1ccccc1CN1CCN(Cc2cc(=O)c3ccccc3[nH]2)CC1CCO
InChIInChI=1S/C24H29N3O2/c1-18-6-2-3-7-19(18)15-27-12-11-26(17-21(27)10-13-28)16-20-14-24(29)22-8-4-5-9-23(22)25-20/h2-9,14,21,28H,10-13,15-17H2,1H3,(H,25,29)
InChIKeyRGMIXGGFKWQJFR-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.91
Rot. Bonds6

About 2-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-quinolin-4-one

2-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-quinolin-4-one (PubChem CID 23723998) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-quinolin-4-one
PubChem CID23723998
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name2-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-quinolin-4-one
SMILESCc1ccccc1CN1CCN(Cc2cc(=O)c3ccccc3[nH]2)CC1CCO
InChIInChI=1S/C24H29N3O2/c1-18-6-2-3-7-19(18)15-27-12-11-26(17-21(27)10-13-28)16-20-14-24(29)22-8-4-5-9-23(22)25-20/h2-9,14,21,28H,10-13,15-17H2,1H3,(H,25,29)
InChIKeyRGMIXGGFKWQJFR-UHFFFAOYSA-N
XLogP2.91
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-quinolin-4-one?
The IUPAC name of 2-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-quinolin-4-one (CID 23723998) is 2-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 2-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-quinolin-4-one?
The canonical SMILES for 2-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-quinolin-4-one is Cc1ccccc1CN1CCN(Cc2cc(=O)c3ccccc3[nH]2)CC1CCO.
What is the InChIKey of 2-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-quinolin-4-one?
The InChIKey is RGMIXGGFKWQJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-18-6-2-3-7-19(18)15-27-12-11-26(17-21(27)10-13-28)16-20-14-24(29)22-8-4-5-9-23(22)25-20/h2-9,14,21,28H,10-13,15-17H2,1H3,(H,25,29).
What are the key properties of 2-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-quinolin-4-one?
2-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-quinolin-4-one has a molecular weight of 391.52 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 23723998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).