(4-benzylpiperazin-1-yl)-(1-pyrrol-1-ylcyclohexyl)methanone

C22H29N3O — CID 46328243

IUPAC(4-benzylpiperazin-1-yl)-(1-pyrrol-1-ylcyclohexyl)methanone
SMILESO=C(N1CCN(Cc2ccccc2)CC1)C1(n2cccc2)CCCCC1
InChIInChI=1S/C22H29N3O/c26-21(22(11-5-2-6-12-22)25-13-7-8-14-25)24-17-15-23(16-18-24)19-20-9-3-1-4-10-20/h1,3-4,7-10,13-14H,2,5-6,11-12,15-19H2
InChIKeyQJIBWJFDMURUAT-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.49
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-(1-pyrrol-1-ylcyclohexyl)methanone

(4-benzylpiperazin-1-yl)-(1-pyrrol-1-ylcyclohexyl)methanone (PubChem CID 46328243) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(1-pyrrol-1-ylcyclohexyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(1-pyrrol-1-ylcyclohexyl)methanone
PubChem CID46328243
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name(4-benzylpiperazin-1-yl)-(1-pyrrol-1-ylcyclohexyl)methanone
SMILESO=C(N1CCN(Cc2ccccc2)CC1)C1(n2cccc2)CCCCC1
InChIInChI=1S/C22H29N3O/c26-21(22(11-5-2-6-12-22)25-13-7-8-14-25)24-17-15-23(16-18-24)19-20-9-3-1-4-10-20/h1,3-4,7-10,13-14H,2,5-6,11-12,15-19H2
InChIKeyQJIBWJFDMURUAT-UHFFFAOYSA-N
XLogP3.49
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide;dihydrochloride
CID 22314798
(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 119399365
(1-aminocyclopropyl)-(4-benzyl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119399364
(4-benzylpiperazin-1-yl)-(1-thiophen-2-ylcyclopentyl)methanone
CID 29401178
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
(4-benzylpiperazin-1-yl)-(3-methylpyrrolidin-3-yl)methanone;dihydrochloride
CID 119826732
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-[3-(4-benzylpiperazine-1-carbonyl)-3-hydroxypiperidin-1-yl]ethanone
CID 128985646
2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoacetic acid
CID 141207482
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(1-pyrrol-1-ylcyclohexyl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(1-pyrrol-1-ylcyclohexyl)methanone (CID 46328243) is (4-benzylpiperazin-1-yl)-(1-pyrrol-1-ylcyclohexyl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(1-pyrrol-1-ylcyclohexyl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(1-pyrrol-1-ylcyclohexyl)methanone is O=C(N1CCN(Cc2ccccc2)CC1)C1(n2cccc2)CCCCC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(1-pyrrol-1-ylcyclohexyl)methanone?
The InChIKey is QJIBWJFDMURUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c26-21(22(11-5-2-6-12-22)25-13-7-8-14-25)24-17-15-23(16-18-24)19-20-9-3-1-4-10-20/h1,3-4,7-10,13-14H,2,5-6,11-12,15-19H2.
What are the key properties of (4-benzylpiperazin-1-yl)-(1-pyrrol-1-ylcyclohexyl)methanone?
(4-benzylpiperazin-1-yl)-(1-pyrrol-1-ylcyclohexyl)methanone has a molecular weight of 351.49 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(1-pyrrol-1-ylcyclohexyl)methanone is sourced from PubChem (CID 46328243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).