(E,E)-2-bromo-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine

C21H24BrN3 — CID 6878336

IUPAC(E,E)-2-bromo-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
SMILESCc1ccc(CN2CCN(/N=C/C(Br)=C\c3ccccc3)CC2)cc1
InChIInChI=1S/C21H24BrN3/c1-18-7-9-20(10-8-18)17-24-11-13-25(14-12-24)23-16-21(22)15-19-5-3-2-4-6-19/h2-10,15-16H,11-14,17H2,1H3/b21-15+,23-16+
InChIKeyDVVNCGSTTLCXHD-OIYSJFPPSA-N
MW398.35 g/mol
LogP4.53
Rot. Bonds5

About (E,E)-2-bromo-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine

(E,E)-2-bromo-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine (PubChem CID 6878336) has the molecular formula C21H24BrN3 and a molecular weight of 398.35 g/mol. Its IUPAC name is (E,E)-2-bromo-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine.

Molecular Properties

Compound Name(E,E)-2-bromo-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
PubChem CID6878336
Molecular FormulaC21H24BrN3
Molecular Weight398.35 g/mol
Exact Mass397.12
IUPAC Name(E,E)-2-bromo-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
SMILESCc1ccc(CN2CCN(/N=C/C(Br)=C\c3ccccc3)CC2)cc1
InChIInChI=1S/C21H24BrN3/c1-18-7-9-20(10-8-18)17-24-11-13-25(14-12-24)23-16-21(22)15-19-5-3-2-4-6-19/h2-10,15-16H,11-14,17H2,1H3/b21-15+,23-16+
InChIKeyDVVNCGSTTLCXHD-OIYSJFPPSA-N
XLogP4.53
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,E)-2-bromo-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine?
The IUPAC name of (E,E)-2-bromo-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine (CID 6878336) is (E,E)-2-bromo-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine.
What is the SMILES notation for (E,E)-2-bromo-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine?
The canonical SMILES for (E,E)-2-bromo-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine is Cc1ccc(CN2CCN(/N=C/C(Br)=C\c3ccccc3)CC2)cc1.
What is the InChIKey of (E,E)-2-bromo-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine?
The InChIKey is DVVNCGSTTLCXHD-OIYSJFPPSA-N. The full InChI is InChI=1S/C21H24BrN3/c1-18-7-9-20(10-8-18)17-24-11-13-25(14-12-24)23-16-21(22)15-19-5-3-2-4-6-19/h2-10,15-16H,11-14,17H2,1H3/b21-15+,23-16+.
What are the key properties of (E,E)-2-bromo-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine?
(E,E)-2-bromo-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine has a molecular weight of 398.35 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-2-bromo-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine is sourced from PubChem (CID 6878336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).