3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile

C18H24BrN3O2 — CID 54788125

IUPAC3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile
SMILESCCCCOc1ccc(Br)cc1C(=O)N1CCN(CCC#N)CC1
InChIInChI=1S/C18H24BrN3O2/c1-2-3-13-24-17-6-5-15(19)14-16(17)18(23)22-11-9-21(10-12-22)8-4-7-20/h5-6,14H,2-4,8-13H2,1H3
InChIKeyQPUXRNCFAYSRBL-UHFFFAOYSA-N
MW394.31 g/mol
LogP3.30
Rot. Bonds7

About 3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile

3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile (PubChem CID 54788125) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is 3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile
PubChem CID54788125
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Name3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile
SMILESCCCCOc1ccc(Br)cc1C(=O)N1CCN(CCC#N)CC1
InChIInChI=1S/C18H24BrN3O2/c1-2-3-13-24-17-6-5-15(19)14-16(17)18(23)22-11-9-21(10-12-22)8-4-7-20/h5-6,14H,2-4,8-13H2,1H3
InChIKeyQPUXRNCFAYSRBL-UHFFFAOYSA-N
XLogP3.30
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile
CID 54788078
(5-bromo-2-dodecoxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 45044880
5-bromo-2-nonoxybenzoic acid
CID 43129492
3-[4-[[5-bromo-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856517
3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile
CID 107207970
[4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone
CID 3406813
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]acetonitrile
CID 114369476
N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide
CID 17199108
5-bromo-2-butoxy-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 17350054
2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647685
5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 26161701
[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone
CID 4981271

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile (CID 54788125) is 3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile is CCCCOc1ccc(Br)cc1C(=O)N1CCN(CCC#N)CC1.
What is the InChIKey of 3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile?
The InChIKey is QPUXRNCFAYSRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c1-2-3-13-24-17-6-5-15(19)14-16(17)18(23)22-11-9-21(10-12-22)8-4-7-20/h5-6,14H,2-4,8-13H2,1H3.
What are the key properties of 3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile?
3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile has a molecular weight of 394.31 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54788125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).