3-bromo-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-4-ethoxybenzamide

C26H26BrCl2N3O2 — CID 3947551

IUPAC3-bromo-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)c(Cl)c2)cc1Br
InChIInChI=1S/C26H26BrCl2N3O2/c1-2-34-25-10-7-18(15-21(25)27)26(33)30-20-8-9-24(23(29)16-20)32-13-11-31(12-14-32)17-19-5-3-4-6-22(19)28/h3-10,15-16H,2,11-14,17H2,1H3,(H,30,33)
InChIKeyGANCGYDYEZCEQU-UHFFFAOYSA-N
MW563.32 g/mol
LogP6.73
Rot. Bonds7

About 3-bromo-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-4-ethoxybenzamide

3-bromo-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-4-ethoxybenzamide (PubChem CID 3947551) has the molecular formula C26H26BrCl2N3O2 and a molecular weight of 563.32 g/mol. Its IUPAC name is 3-bromo-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-4-ethoxybenzamide
PubChem CID3947551
Molecular FormulaC26H26BrCl2N3O2
Molecular Weight563.32 g/mol
Exact Mass561.06
IUPAC Name3-bromo-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)c(Cl)c2)cc1Br
InChIInChI=1S/C26H26BrCl2N3O2/c1-2-34-25-10-7-18(15-21(25)27)26(33)30-20-8-9-24(23(29)16-20)32-13-11-31(12-14-32)17-19-5-3-4-6-22(19)28/h3-10,15-16H,2,11-14,17H2,1H3,(H,30,33)
InChIKeyGANCGYDYEZCEQU-UHFFFAOYSA-N
XLogP6.73
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.32
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 17117952
3-bromo-N-(3-chloro-4-piperidin-1-ylphenyl)-4-methoxybenzamide
CID 3922164
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(2-chlorophenoxy)acetamide
CID 3910276
5-bromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 4593188
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 4571381
3-bromo-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116440
3-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 3566106
N-(4-benzamidophenyl)-3-bromo-4-ethoxybenzamide
CID 1095399
3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 5139000
3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]prop-2-enamide
CID 5169661
3-butoxy-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3334114
3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 2212911

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-4-ethoxybenzamide?
The IUPAC name of 3-bromo-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-4-ethoxybenzamide (CID 3947551) is 3-bromo-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-bromo-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-4-ethoxybenzamide?
The canonical SMILES for 3-bromo-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)c(Cl)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-4-ethoxybenzamide?
The InChIKey is GANCGYDYEZCEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrCl2N3O2/c1-2-34-25-10-7-18(15-21(25)27)26(33)30-20-8-9-24(23(29)16-20)32-13-11-31(12-14-32)17-19-5-3-4-6-22(19)28/h3-10,15-16H,2,11-14,17H2,1H3,(H,30,33).
What are the key properties of 3-bromo-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-4-ethoxybenzamide?
3-bromo-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-4-ethoxybenzamide has a molecular weight of 563.32 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-4-ethoxybenzamide is sourced from PubChem (CID 3947551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).