1-[2-(4-bromophenyl)ethyl]piperazine;[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone

C32H41Br2N5O — CID 67912219

IUPAC1-[2-(4-bromophenyl)ethyl]piperazine;[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone
SMILESBrc1ccc(CCN2CCNCC2)cc1.CNc1ccc(C(=O)N2CCN(CCc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H24BrN3O.C12H17BrN2/c1-22-19-8-4-17(5-9-19)20(25)24-14-12-23(13-15-24)11-10-16-2-6-18(21)7-3-16;13-12-3-1-11(2-4-12)5-8-15-9-6-14-7-10-15/h2-9,22H,10-15H2,1H3;1-4,14H,5-10H2
InChIKeyWOSROHQLLRYRKW-UHFFFAOYSA-N
MW671.52 g/mol
LogP5.39
Rot. Bonds8

About 1-[2-(4-bromophenyl)ethyl]piperazine;[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone

1-[2-(4-bromophenyl)ethyl]piperazine;[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone (PubChem CID 67912219) has the molecular formula C32H41Br2N5O and a molecular weight of 671.52 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)ethyl]piperazine;[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)ethyl]piperazine;[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone
PubChem CID67912219
Molecular FormulaC32H41Br2N5O
Molecular Weight671.52 g/mol
Exact Mass669.17
IUPAC Name1-[2-(4-bromophenyl)ethyl]piperazine;[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone
SMILESBrc1ccc(CCN2CCNCC2)cc1.CNc1ccc(C(=O)N2CCN(CCc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C20H24BrN3O.C12H17BrN2/c1-22-19-8-4-17(5-9-19)20(25)24-14-12-23(13-15-24)11-10-16-2-6-18(21)7-3-16;13-12-3-1-11(2-4-12)5-8-15-9-6-14-7-10-15/h2-9,22H,10-15H2,1H3;1-4,14H,5-10H2
InChIKeyWOSROHQLLRYRKW-UHFFFAOYSA-N
XLogP5.39
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.52
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone
CID 62890118
N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]acetamide
CID 41418625
(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 63395617
4-(2-piperazin-1-ylethyl)benzamide
CID 84696960
(4-chlorophenyl)-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 21275348
1-[2-(4-bromophenyl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108902319
[4-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]urea
CID 134011762
(4-bromophenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 119931058
(4-bromophenyl)-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 113074261
N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]pentanamide
CID 67912324
N-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]phenyl]-2-methylsulfinylacetamide
CID 19099498
(4-aminophenyl)-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 18946357

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)ethyl]piperazine;[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone?
The IUPAC name of 1-[2-(4-bromophenyl)ethyl]piperazine;[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone (CID 67912219) is 1-[2-(4-bromophenyl)ethyl]piperazine;[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone.
What is the SMILES notation for 1-[2-(4-bromophenyl)ethyl]piperazine;[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone?
The canonical SMILES for 1-[2-(4-bromophenyl)ethyl]piperazine;[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone is Brc1ccc(CCN2CCNCC2)cc1.CNc1ccc(C(=O)N2CCN(CCc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)ethyl]piperazine;[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone?
The InChIKey is WOSROHQLLRYRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O.C12H17BrN2/c1-22-19-8-4-17(5-9-19)20(25)24-14-12-23(13-15-24)11-10-16-2-6-18(21)7-3-16;13-12-3-1-11(2-4-12)5-8-15-9-6-14-7-10-15/h2-9,22H,10-15H2,1H3;1-4,14H,5-10H2.
What are the key properties of 1-[2-(4-bromophenyl)ethyl]piperazine;[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone?
1-[2-(4-bromophenyl)ethyl]piperazine;[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone has a molecular weight of 671.52 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)ethyl]piperazine;[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone is sourced from PubChem (CID 67912219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).