2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide

C26H26BrN3O4 — CID 17127940

IUPAC2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4Br)cc3)CC2)c1
InChIInChI=1S/C26H26BrN3O4/c1-33-21-15-18(16-22(17-21)34-2)26(32)30-13-11-29(12-14-30)20-9-7-19(8-10-20)28-25(31)23-5-3-4-6-24(23)27/h3-10,15-17H,11-14H2,1-2H3,(H,28,31)
InChIKeyFXCMQXSKZPDIFY-UHFFFAOYSA-N
MW524.42 g/mol
LogP4.68
Rot. Bonds6

About 2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide

2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 17127940) has the molecular formula C26H26BrN3O4 and a molecular weight of 524.42 g/mol. Its IUPAC name is 2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID17127940
Molecular FormulaC26H26BrN3O4
Molecular Weight524.42 g/mol
Exact Mass523.11
IUPAC Name2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4Br)cc3)CC2)c1
InChIInChI=1S/C26H26BrN3O4/c1-33-21-15-18(16-22(17-21)34-2)26(32)30-13-11-29(12-14-30)20-9-7-19(8-10-20)28-25(31)23-5-3-4-6-24(23)27/h3-10,15-17H,11-14H2,1-2H3,(H,28,31)
InChIKeyFXCMQXSKZPDIFY-UHFFFAOYSA-N
XLogP4.68
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.42
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17128006
2-bromo-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17092733
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-4-iodobenzamide
CID 17127949
2-chloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 17127955
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3,4-dimethylbenzamide
CID 17127932
3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2947044
3,4-dichloro-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17127951
2-bromo-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 2231786
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide
CID 17128061
4-methoxy-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056093
2-bromo-N-(4-morpholin-4-ylphenyl)benzamide
CID 1181771
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17128107

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide (CID 17127940) is 2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide is COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4Br)cc3)CC2)c1.
What is the InChIKey of 2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is FXCMQXSKZPDIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O4/c1-33-21-15-18(16-22(17-21)34-2)26(32)30-13-11-29(12-14-30)20-9-7-19(8-10-20)28-25(31)23-5-3-4-6-24(23)27/h3-10,15-17H,11-14H2,1-2H3,(H,28,31).
What are the key properties of 2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 524.42 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 17127940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).