3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide

C18H18Br2IN3O — CID 4508199

IUPAC3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCN1CCN(c2ccc(NC(=O)c3cc(Br)cc(Br)c3I)cc2)CC1
InChIInChI=1S/C18H18Br2IN3O/c1-23-6-8-24(9-7-23)14-4-2-13(3-5-14)22-18(25)15-10-12(19)11-16(20)17(15)21/h2-5,10-11H,6-9H2,1H3,(H,22,25)
InChIKeyCNNFJBHEEXVMFA-UHFFFAOYSA-N
MW579.07 g/mol
LogP4.82
Rot. Bonds3

About 3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide

3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide (PubChem CID 4508199) has the molecular formula C18H18Br2IN3O and a molecular weight of 579.07 g/mol. Its IUPAC name is 3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
PubChem CID4508199
Molecular FormulaC18H18Br2IN3O
Molecular Weight579.07 g/mol
Exact Mass576.89
IUPAC Name3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCN1CCN(c2ccc(NC(=O)c3cc(Br)cc(Br)c3I)cc2)CC1
InChIInChI=1S/C18H18Br2IN3O/c1-23-6-8-24(9-7-23)14-4-2-13(3-5-14)22-18(25)15-10-12(19)11-16(20)17(15)21/h2-5,10-11H,6-9H2,1H3,(H,22,25)
InChIKeyCNNFJBHEEXVMFA-UHFFFAOYSA-N
XLogP4.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.07
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-2-iodo-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 3949777
3,5-dibromo-2-iodo-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzamide
CID 43913431
3,5-dibromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-methoxybenzamide
CID 21216580
5-chloro-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 26709129
3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 113199321
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 17444689
2-anilino-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 155987750
5-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 1017506
N-[4-(4-methylpiperazin-1-yl)phenyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 110862549
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-propan-2-yloxybenzamide
CID 50946132
4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide
CID 35535212
N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756617

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide (CID 4508199) is 3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide is CN1CCN(c2ccc(NC(=O)c3cc(Br)cc(Br)c3I)cc2)CC1.
What is the InChIKey of 3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is CNNFJBHEEXVMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2IN3O/c1-23-6-8-24(9-7-23)14-4-2-13(3-5-14)22-18(25)15-10-12(19)11-16(20)17(15)21/h2-5,10-11H,6-9H2,1H3,(H,22,25).
What are the key properties of 3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 579.07 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-iodo-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 4508199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).