(3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone

C16H19BrN4O — CID 90533249

IUPAC(3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCN(CCn2ccnc2)CC1
InChIInChI=1S/C16H19BrN4O/c17-15-3-1-2-14(12-15)16(22)21-10-8-19(9-11-21)6-7-20-5-4-18-13-20/h1-5,12-13H,6-11H2
InChIKeyLWPNZWDRFSRNHB-UHFFFAOYSA-N
MW363.26 g/mol
LogP2.10
Rot. Bonds4

About (3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone

(3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 90533249) has the molecular formula C16H19BrN4O and a molecular weight of 363.26 g/mol. Its IUPAC name is (3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
PubChem CID90533249
Molecular FormulaC16H19BrN4O
Molecular Weight363.26 g/mol
Exact Mass362.07
IUPAC Name(3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCN(CCn2ccnc2)CC1
InChIInChI=1S/C16H19BrN4O/c17-15-3-1-2-14(12-15)16(22)21-10-8-19(9-11-21)6-7-20-5-4-18-13-20/h1-5,12-13H,6-11H2
InChIKeyLWPNZWDRFSRNHB-UHFFFAOYSA-N
XLogP2.10
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 71788574
[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 90533257
[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71788592
(3,4-difluorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 71788576
[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 90533226
(2-fluorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 90533244
(3-bromophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753438
(3-bromophenyl)-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
CID 113073783
3-imidazol-1-yl-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 70787388
[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72877183
3H-benzimidazol-5-yl-[4-(3-imidazol-1-ylpropyl)-1,4-diazepan-1-yl]methanone
CID 137342171
(2,5-dimethylfuran-3-yl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 71788591

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone (CID 90533249) is (3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone is O=C(c1cccc(Br)c1)N1CCN(CCn2ccnc2)CC1.
What is the InChIKey of (3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is LWPNZWDRFSRNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O/c17-15-3-1-2-14(12-15)16(22)21-10-8-19(9-11-21)6-7-20-5-4-18-13-20/h1-5,12-13H,6-11H2.
What are the key properties of (3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone?
(3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 363.26 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 90533249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).