3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide

C23H26Br2ClN3O3 — CID 17358411

IUPAC3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
SMILESCOc1c(Br)cc(Br)cc1C(=O)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)c(Cl)c1
InChIInChI=1S/C23H26Br2ClN3O3/c1-14(2)10-21(30)29-8-6-28(7-9-29)20-5-4-16(13-19(20)26)27-23(31)17-11-15(24)12-18(25)22(17)32-3/h4-5,11-14H,6-10H2,1-3H3,(H,27,31)
InChIKeyPZECCFGVLHOCMX-UHFFFAOYSA-N
MW587.74 g/mol
LogP5.82
Rot. Bonds6

About 3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide

3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide (PubChem CID 17358411) has the molecular formula C23H26Br2ClN3O3 and a molecular weight of 587.74 g/mol. Its IUPAC name is 3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
PubChem CID17358411
Molecular FormulaC23H26Br2ClN3O3
Molecular Weight587.74 g/mol
Exact Mass585.00
IUPAC Name3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
SMILESCOc1c(Br)cc(Br)cc1C(=O)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)c(Cl)c1
InChIInChI=1S/C23H26Br2ClN3O3/c1-14(2)10-21(30)29-8-6-28(7-9-29)20-5-4-16(13-19(20)26)27-23(31)17-11-15(24)12-18(25)22(17)32-3/h4-5,11-14H,6-10H2,1-3H3,(H,27,31)
InChIKeyPZECCFGVLHOCMX-UHFFFAOYSA-N
XLogP5.82
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.74
LogP ≤ 55.82
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

4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17358416
3-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17358296
5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17358577
3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
CID 43913431
5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17317638
2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 17358214
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358695
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide
CID 17050224
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17050152
3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 5139000
3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17358351
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxybenzamide
CID 17111799

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide?
The IUPAC name of 3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide (CID 17358411) is 3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide is COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)c(Cl)c1.
What is the InChIKey of 3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide?
The InChIKey is PZECCFGVLHOCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Br2ClN3O3/c1-14(2)10-21(30)29-8-6-28(7-9-29)20-5-4-16(13-19(20)26)27-23(31)17-11-15(24)12-18(25)22(17)32-3/h4-5,11-14H,6-10H2,1-3H3,(H,27,31).
What are the key properties of 3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide?
3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide has a molecular weight of 587.74 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2-methoxybenzamide is sourced from PubChem (CID 17358411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).