2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

C27H41N5O2 — CID 57442566

IUPAC2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ccc(C(=O)N3CCCCCC3)cc2)CC1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C27H41N5O2/c33-26(31-20-18-30(19-21-31)24-6-5-7-24)22-28-14-16-29(17-15-28)25-10-8-23(9-11-25)27(34)32-12-3-1-2-4-13-32/h8-11,24H,1-7,12-22H2
InChIKeyGBPLPUXVTIDTRH-UHFFFAOYSA-N
MW467.66 g/mol
LogP2.52
Rot. Bonds5

About 2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (PubChem CID 57442566) has the molecular formula C27H41N5O2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
PubChem CID57442566
Molecular FormulaC27H41N5O2
Molecular Weight467.66 g/mol
Exact Mass467.33
IUPAC Name2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ccc(C(=O)N3CCCCCC3)cc2)CC1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C27H41N5O2/c33-26(31-20-18-30(19-21-31)24-6-5-7-24)22-28-14-16-29(17-15-28)25-10-8-23(9-11-25)27(34)32-12-3-1-2-4-13-32/h8-11,24H,1-7,12-22H2
InChIKeyGBPLPUXVTIDTRH-UHFFFAOYSA-N
XLogP2.52
TPSA50.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442402
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[5-(piperidine-1-carbonyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 58826231
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[4-(methyliminomethyl)phenyl]piperazin-1-yl]ethanone
CID 143404331
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(4-pyrimidin-5-ylphenyl)piperazin-1-yl]ethanone
CID 57443163
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(4-ethylsulfanylbenzoyl)piperazin-1-yl]ethanone
CID 57442752
1-(4-cyclopentylpiperazin-1-yl)-2-[4-(4-methanimidoylphenyl)piperazin-1-yl]ethanone
CID 148987737
[4-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]phenyl]-piperidin-1-ylmethanone
CID 69354891
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 58826275
1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
CID 17401505
2-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442549
4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]benzamide
CID 32693348
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 57442873

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (CID 57442566) is 2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is O=C(CN1CCN(c2ccc(C(=O)N3CCCCCC3)cc2)CC1)N1CCN(C2CCC2)CC1.
What is the InChIKey of 2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The InChIKey is GBPLPUXVTIDTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O2/c33-26(31-20-18-30(19-21-31)24-6-5-7-24)22-28-14-16-29(17-15-28)25-10-8-23(9-11-25)27(34)32-12-3-1-2-4-13-32/h8-11,24H,1-7,12-22H2.
What are the key properties of 2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone has a molecular weight of 467.66 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57442566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).