5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide

C14H16BrN3O — CID 65307454

IUPAC5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NCCCn1ccnc1
InChIInChI=1S/C14H16BrN3O/c1-11-3-4-12(15)9-13(11)14(19)17-5-2-7-18-8-6-16-10-18/h3-4,6,8-10H,2,5,7H2,1H3,(H,17,19)
InChIKeyHIDQLMSRRYNFAT-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.77
Rot. Bonds5

About 5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide

5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide (PubChem CID 65307454) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide
PubChem CID65307454
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NCCCn1ccnc1
InChIInChI=1S/C14H16BrN3O/c1-11-3-4-12(15)9-13(11)14(19)17-5-2-7-18-8-6-16-10-18/h3-4,6,8-10H,2,5,7H2,1H3,(H,17,19)
InChIKeyHIDQLMSRRYNFAT-UHFFFAOYSA-N
XLogP2.77
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 2970837
N-(3-imidazol-1-ylpropyl)-2-methyl-5-sulfanylbenzamide
CID 107022178
5-bromo-2-hydroxy-N-(2-imidazol-1-ylethyl)benzamide
CID 47099001
N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzamide
CID 3274730
5-(tert-butylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide
CID 51155817
4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545
5-bromo-N-(1-imidazol-1-ylpropan-2-yl)-2-methylbenzamide
CID 65311773
N-(3-imidazol-1-ylpropyl)-2-methylfuran-3-carboxamide
CID 3766728
5-bromo-N-(3-imidazol-1-ylpropyl)-1H-indazole-3-carboxamide
CID 167904914
N-(3-imidazol-1-ylpropyl)-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 3505589
N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide
CID 118203012
5-bromo-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide
CID 51155858

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide?
The IUPAC name of 5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide (CID 65307454) is 5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide.
What is the SMILES notation for 5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide?
The canonical SMILES for 5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide is Cc1ccc(Br)cc1C(=O)NCCCn1ccnc1.
What is the InChIKey of 5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide?
The InChIKey is HIDQLMSRRYNFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-11-3-4-12(15)9-13(11)14(19)17-5-2-7-18-8-6-16-10-18/h3-4,6,8-10H,2,5,7H2,1H3,(H,17,19).
What are the key properties of 5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide?
5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide has a molecular weight of 322.21 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide is sourced from PubChem (CID 65307454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).