N-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid

C28H30BrN3O6 — CID 44533134

IUPACN-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid
SMILESCOc1ccc(NC(=O)c2ccc(Br)c(C)c2)cc1N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C26H28BrN3O2.C2H2O4/c1-19-16-21(8-10-23(19)27)26(31)28-22-9-11-25(32-2)24(17-22)30-14-12-29(13-15-30)18-20-6-4-3-5-7-20;3-1(4)2(5)6/h3-11,16-17H,12-15,18H2,1-2H3,(H,28,31);(H,3,4)(H,5,6)
InChIKeyFYBZSXWLEUPHLC-UHFFFAOYSA-N
MW584.47 g/mol
LogP4.50
Rot. Bonds6

About N-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid

N-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid (PubChem CID 44533134) has the molecular formula C28H30BrN3O6 and a molecular weight of 584.47 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid
PubChem CID44533134
Molecular FormulaC28H30BrN3O6
Molecular Weight584.47 g/mol
Exact Mass583.13
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid
SMILESCOc1ccc(NC(=O)c2ccc(Br)c(C)c2)cc1N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C26H28BrN3O2.C2H2O4/c1-19-16-21(8-10-23(19)27)26(31)28-22-9-11-25(32-2)24(17-22)30-14-12-29(13-15-30)18-20-6-4-3-5-7-20;3-1(4)2(5)6/h3-11,16-17H,12-15,18H2,1-2H3,(H,28,31);(H,3,4)(H,5,6)
InChIKeyFYBZSXWLEUPHLC-UHFFFAOYSA-N
XLogP4.50
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.47
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 22459304
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CID 1363715
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide
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CID 42313246
3-bromo-N-(4-bromo-3-methylphenyl)-4-methoxybenzamide
CID 3493450
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CID 3810040
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CID 168511942
2-(4-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide
CID 108517021
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CID 2925551
4-[(4-benzylpiperazin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 1362665
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[7-[4-[[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenoxy]heptoxy]benzamide;oxalic acid
CID 44533107

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid (CID 44533134) is N-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid is COc1ccc(NC(=O)c2ccc(Br)c(C)c2)cc1N1CCN(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid?
The InChIKey is FYBZSXWLEUPHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O2.C2H2O4/c1-19-16-21(8-10-23(19)27)26(31)28-22-9-11-25(32-2)24(17-22)30-14-12-29(13-15-30)18-20-6-4-3-5-7-20;3-1(4)2(5)6/h3-11,16-17H,12-15,18H2,1-2H3,(H,28,31);(H,3,4)(H,5,6).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid?
N-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid has a molecular weight of 584.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid is sourced from PubChem (CID 44533134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).