N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide

C25H26BrN3O2 — CID 4500692

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H26BrN3O2/c1-31-24-12-7-20(26)17-23(24)25(30)27-21-8-10-22(11-9-21)29-15-13-28(14-16-29)18-19-5-3-2-4-6-19/h2-12,17H,13-16,18H2,1H3,(H,27,30)
InChIKeyJPXMEUIQNPTIEY-UHFFFAOYSA-N
MW480.41 g/mol
LogP5.03
Rot. Bonds6

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide (PubChem CID 4500692) has the molecular formula C25H26BrN3O2 and a molecular weight of 480.41 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide
PubChem CID4500692
Molecular FormulaC25H26BrN3O2
Molecular Weight480.41 g/mol
Exact Mass479.12
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H26BrN3O2/c1-31-24-12-7-20(26)17-23(24)25(30)27-21-8-10-22(11-9-21)29-15-13-28(14-16-29)18-19-5-3-2-4-6-19/h2-12,17H,13-16,18H2,1H3,(H,27,30)
InChIKeyJPXMEUIQNPTIEY-UHFFFAOYSA-N
XLogP5.03
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 55.03
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

N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 42313354
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4-dimethoxybenzamide
CID 17336206
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 42315476
N-(3,4-dimethoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1363715
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide
CID 42313246
(4-benzylpiperazin-1-yl)-(5-bromo-2-methoxyphenyl)methanone
CID 17174738
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 3810040
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 2945842
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 42315505
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-methyl-3-phenylbenzamide
CID 141188313
3,5-dibromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-methoxybenzamide
CID 21216580

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide (CID 4500692) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide?
The InChIKey is JPXMEUIQNPTIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O2/c1-31-24-12-7-20(26)17-23(24)25(30)27-21-8-10-22(11-9-21)29-15-13-28(14-16-29)18-19-5-3-2-4-6-19/h2-12,17H,13-16,18H2,1H3,(H,27,30).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide has a molecular weight of 480.41 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-bromo-2-methoxybenzamide is sourced from PubChem (CID 4500692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).