2-[4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

C26H32ClN5O3 — CID 57442664

IUPAC2-[4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2cccnc2Oc2ccc(Cl)cc2)CC1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C26H32ClN5O3/c27-20-6-8-22(9-7-20)35-25-23(5-2-10-28-25)26(34)32-13-11-29(12-14-32)19-24(33)31-17-15-30(16-18-31)21-3-1-4-21/h2,5-10,21H,1,3-4,11-19H2
InChIKeyLLKVYLHQQKYLFF-UHFFFAOYSA-N
MW498.03 g/mol
LogP2.98
Rot. Bonds6

About 2-[4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

2-[4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (PubChem CID 57442664) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
PubChem CID57442664
Molecular FormulaC26H32ClN5O3
Molecular Weight498.03 g/mol
Exact Mass497.22
IUPAC Name2-[4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2cccnc2Oc2ccc(Cl)cc2)CC1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C26H32ClN5O3/c27-20-6-8-22(9-7-20)35-25-23(5-2-10-28-25)26(34)32-13-11-29(12-14-32)19-24(33)31-17-15-30(16-18-31)21-3-1-4-21/h2,5-10,21H,1,3-4,11-19H2
InChIKeyLLKVYLHQQKYLFF-UHFFFAOYSA-N
XLogP2.98
TPSA69.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 58826275
[4-[3-[bis(4-chlorophenyl)methoxy]propyl]piperazin-1-yl]-[2-(4-chlorophenoxy)-3-pyridinyl]methanone
CID 46081276
2-[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 39488062
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(4-fluoropyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 58826314
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 57442873
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 57442807
2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442950
(4-cyclopropylpiperazin-1-yl)-[2-(2-methoxyethoxy)-3-pyridinyl]methanone
CID 86853356
2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442537
2-(4-chlorophenoxy)pyridine-3-carboxylic acid
CID 609454
[2-(4-methylphenoxy)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 101054143
[4-[2-(4-bromophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone
CID 39402025

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (CID 57442664) is 2-[4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is O=C(CN1CCN(C(=O)c2cccnc2Oc2ccc(Cl)cc2)CC1)N1CCN(C2CCC2)CC1.
What is the InChIKey of 2-[4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The InChIKey is LLKVYLHQQKYLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3/c27-20-6-8-22(9-7-20)35-25-23(5-2-10-28-25)26(34)32-13-11-29(12-14-32)19-24(33)31-17-15-30(16-18-31)21-3-1-4-21/h2,5-10,21H,1,3-4,11-19H2.
What are the key properties of 2-[4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
2-[4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone has a molecular weight of 498.03 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenoxy)pyridine-3-carbonyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57442664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).