1-(4-bromophenyl)-4-(4-propan-2-ylphenyl)piperazine;buta-1,3-diene

C23H29BrN2 — CID 142044878

IUPAC1-(4-bromophenyl)-4-(4-propan-2-ylphenyl)piperazine;buta-1,3-diene
SMILESC=CC=C.CC(C)c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C19H23BrN2.C4H6/c1-15(2)16-3-7-18(8-4-16)21-11-13-22(14-12-21)19-9-5-17(20)6-10-19;1-3-4-2/h3-10,15H,11-14H2,1-2H3;3-4H,1-2H2
InChIKeySTEZYXMITNMWRT-UHFFFAOYSA-N
MW413.40 g/mol
LogP6.26
Rot. Bonds4

About 1-(4-bromophenyl)-4-(4-propan-2-ylphenyl)piperazine;buta-1,3-diene

1-(4-bromophenyl)-4-(4-propan-2-ylphenyl)piperazine;buta-1,3-diene (PubChem CID 142044878) has the molecular formula C23H29BrN2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(4-propan-2-ylphenyl)piperazine;buta-1,3-diene.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(4-propan-2-ylphenyl)piperazine;buta-1,3-diene
PubChem CID142044878
Molecular FormulaC23H29BrN2
Molecular Weight413.40 g/mol
Exact Mass412.15
IUPAC Name1-(4-bromophenyl)-4-(4-propan-2-ylphenyl)piperazine;buta-1,3-diene
SMILESC=CC=C.CC(C)c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C19H23BrN2.C4H6/c1-15(2)16-3-7-18(8-4-16)21-11-13-22(14-12-21)19-9-5-17(20)6-10-19;1-3-4-2/h3-10,15H,11-14H2,1-2H3;3-4H,1-2H2
InChIKeySTEZYXMITNMWRT-UHFFFAOYSA-N
XLogP6.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]ethanol
CID 137407146
methyl-methylidene-oxo-[4-(4-propan-2-ylphenyl)piperazin-1-yl]-λ6-sulfane
CID 157423140
1-(4-methylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 1375687
1-(6-methyl-3-pyridinyl)-4-(4-propan-2-ylphenyl)piperazine
CID 177267335
2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile
CID 82124536
N,N-dimethyl-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 138530380
1-(3-propan-2-ylcyclobutyl)-4-(4-propan-2-ylphenyl)piperazine
CID 178164584
1-ethyl-4-(4-propan-2-ylphenyl)piperazine;bis(1-methyl-4-(4-propan-2-ylphenyl)piperazine)
CID 158500114
1-bromo-4-but-3-en-2-ylbenzene
CID 575789
1-bromo-4-[(2R)-but-3-en-2-yl]benzene
CID 11241287
1-[5-[4-(4-bromophenyl)piperazin-1-yl]-2-pyridinyl]ethanol
CID 137407156
1-(4-propan-2-ylphenyl)pyrrolidin-3-one
CID 43314770

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(4-propan-2-ylphenyl)piperazine;buta-1,3-diene?
The IUPAC name of 1-(4-bromophenyl)-4-(4-propan-2-ylphenyl)piperazine;buta-1,3-diene (CID 142044878) is 1-(4-bromophenyl)-4-(4-propan-2-ylphenyl)piperazine;buta-1,3-diene.
What is the SMILES notation for 1-(4-bromophenyl)-4-(4-propan-2-ylphenyl)piperazine;buta-1,3-diene?
The canonical SMILES for 1-(4-bromophenyl)-4-(4-propan-2-ylphenyl)piperazine;buta-1,3-diene is C=CC=C.CC(C)c1ccc(N2CCN(c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-(4-propan-2-ylphenyl)piperazine;buta-1,3-diene?
The InChIKey is STEZYXMITNMWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2.C4H6/c1-15(2)16-3-7-18(8-4-16)21-11-13-22(14-12-21)19-9-5-17(20)6-10-19;1-3-4-2/h3-10,15H,11-14H2,1-2H3;3-4H,1-2H2.
What are the key properties of 1-(4-bromophenyl)-4-(4-propan-2-ylphenyl)piperazine;buta-1,3-diene?
1-(4-bromophenyl)-4-(4-propan-2-ylphenyl)piperazine;buta-1,3-diene has a molecular weight of 413.40 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-(4-propan-2-ylphenyl)piperazine;buta-1,3-diene is sourced from PubChem (CID 142044878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).