1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone

C23H30N4O2 — CID 17401505

IUPAC1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1)N1CCCCCC1
InChIInChI=1S/C23H30N4O2/c28-22(26-13-3-1-2-4-14-26)19-24-15-17-27(18-16-24)23(29)20-7-9-21(10-8-20)25-11-5-6-12-25/h5-12H,1-4,13-19H2
InChIKeyMCMQAAISJUKXCY-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.64
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 17401505) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
PubChem CID17401505
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1)N1CCCCCC1
InChIInChI=1S/C23H30N4O2/c28-22(26-13-3-1-2-4-14-26)19-24-15-17-27(18-16-24)23(29)20-7-9-21(10-8-20)25-11-5-6-12-25/h5-12H,1-4,13-19H2
InChIKeyMCMQAAISJUKXCY-UHFFFAOYSA-N
XLogP2.64
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

piperidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 1472874
pyrrolidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 3728001
4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]benzamide
CID 32693348
1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 27744247
2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545585
1-(azepan-1-yl)-2-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 35610437
2-[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 119833975
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
2-[4-(4-phenoxybenzoyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 8893050
N-phenyl-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]acetamide
CID 31150749
2-[4-[4-(azepane-1-carbonyl)phenyl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442566
2-[4-[4-(1,3-dithiolan-2-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999412

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone (CID 17401505) is 1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone is O=C(CN1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is MCMQAAISJUKXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c28-22(26-13-3-1-2-4-14-26)19-24-15-17-27(18-16-24)23(29)20-7-9-21(10-8-20)25-11-5-6-12-25/h5-12H,1-4,13-19H2.
What are the key properties of 1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 394.52 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 17401505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).