3-[1-(2-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C24H29ClN4O2 — CID 24817590

IUPAC3-[1-(2-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCC1CCCN(C(=O)c2ccccc2Cl)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H29ClN4O2/c25-21-8-2-1-7-20(21)24(31)29-13-5-6-19(18-29)10-11-23(30)28-16-14-27(15-17-28)22-9-3-4-12-26-22/h1-4,7-9,12,19H,5-6,10-11,13-18H2
InChIKeyJZXQTHRXASXZHB-UHFFFAOYSA-N
MW440.98 g/mol
LogP3.72
Rot. Bonds5

About 3-[1-(2-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-[1-(2-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 24817590) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is 3-[1-(2-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-(2-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID24817590
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC Name3-[1-(2-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCC1CCCN(C(=O)c2ccccc2Cl)C1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C24H29ClN4O2/c25-21-8-2-1-7-20(21)24(31)29-13-5-6-19(18-29)10-11-23(30)28-16-14-27(15-17-28)22-9-3-4-12-26-22/h1-4,7-9,12,19H,5-6,10-11,13-18H2
InChIKeyJZXQTHRXASXZHB-UHFFFAOYSA-N
XLogP3.72
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[1-(2-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 24817590) is 3-[1-(2-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[1-(2-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[1-(2-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCC1CCCN(C(=O)c2ccccc2Cl)C1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-[1-(2-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is JZXQTHRXASXZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2/c25-21-8-2-1-7-20(21)24(31)29-13-5-6-19(18-29)10-11-23(30)28-16-14-27(15-17-28)22-9-3-4-12-26-22/h1-4,7-9,12,19H,5-6,10-11,13-18H2.
What are the key properties of 3-[1-(2-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-[1-(2-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 440.98 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 24817590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).