3,5-dibromo-2-iodo-N-(4-pyrrolidin-1-ylphenyl)benzamide

C17H15Br2IN2O — CID 3949777

IUPAC3,5-dibromo-2-iodo-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1cc(Br)cc(Br)c1I
InChIInChI=1S/C17H15Br2IN2O/c18-11-9-14(16(20)15(19)10-11)17(23)21-12-3-5-13(6-4-12)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8H2,(H,21,23)
InChIKeyFJEHGUKGSYKPOL-UHFFFAOYSA-N
MW550.03 g/mol
LogP5.67
Rot. Bonds3

About 3,5-dibromo-2-iodo-N-(4-pyrrolidin-1-ylphenyl)benzamide

3,5-dibromo-2-iodo-N-(4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 3949777) has the molecular formula C17H15Br2IN2O and a molecular weight of 550.03 g/mol. Its IUPAC name is 3,5-dibromo-2-iodo-N-(4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name3,5-dibromo-2-iodo-N-(4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID3949777
Molecular FormulaC17H15Br2IN2O
Molecular Weight550.03 g/mol
Exact Mass547.86
IUPAC Name3,5-dibromo-2-iodo-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)c1cc(Br)cc(Br)c1I
InChIInChI=1S/C17H15Br2IN2O/c18-11-9-14(16(20)15(19)10-11)17(23)21-12-3-5-13(6-4-12)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8H2,(H,21,23)
InChIKeyFJEHGUKGSYKPOL-UHFFFAOYSA-N
XLogP5.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.03
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 4508199
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
2,5-dimethyl-N-(4-pyrrolidin-1-ylphenyl)-1H-pyrrole-3-carboxamide
CID 110766236
2,5-dimethyl-N-(4-pyrrolidin-1-ylphenyl)furan-3-carboxamide
CID 110862042
5-iodo-N-(4-pyrrolidin-1-ylphenyl)thiophene-3-carboxamide
CID 78948690
N-[4-(azepan-1-yl)phenyl]-2,4-dimethylbenzamide
CID 60593055
2-(aminomethyl)-N-(4-piperidin-1-ylphenyl)benzamide
CID 110451835
3-bromo-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 107518403
(4-pyrrolidin-1-ylphenyl)carbamic acid
CID 91209465
1-(4-bromo-3-methylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108992487
2-bromo-N-(4-morpholin-4-ylphenyl)benzamide
CID 1181771

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-iodo-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 3,5-dibromo-2-iodo-N-(4-pyrrolidin-1-ylphenyl)benzamide (CID 3949777) is 3,5-dibromo-2-iodo-N-(4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 3,5-dibromo-2-iodo-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 3,5-dibromo-2-iodo-N-(4-pyrrolidin-1-ylphenyl)benzamide is O=C(Nc1ccc(N2CCCC2)cc1)c1cc(Br)cc(Br)c1I.
What is the InChIKey of 3,5-dibromo-2-iodo-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is FJEHGUKGSYKPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2IN2O/c18-11-9-14(16(20)15(19)10-11)17(23)21-12-3-5-13(6-4-12)22-7-1-2-8-22/h3-6,9-10H,1-2,7-8H2,(H,21,23).
What are the key properties of 3,5-dibromo-2-iodo-N-(4-pyrrolidin-1-ylphenyl)benzamide?
3,5-dibromo-2-iodo-N-(4-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 550.03 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-iodo-N-(4-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 3949777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).