N-[(1S)-1-(2-bromophenyl)ethyl]-N,1-dimethylimidazole-4-carboxamide

C14H16BrN3O — CID 124614416

IUPACN-[(1S)-1-(2-bromophenyl)ethyl]-N,1-dimethylimidazole-4-carboxamide
SMILESC[C@@H](c1ccccc1Br)N(C)C(=O)c1cn(C)cn1
InChIInChI=1S/C14H16BrN3O/c1-10(11-6-4-5-7-12(11)15)18(3)14(19)13-8-17(2)9-16-13/h4-10H,1-3H3/t10-/m0/s1
InChIKeyPUCPQAOFGANSSI-JTQLQIEISA-N
MW322.21 g/mol
LogP3.02
Rot. Bonds3

About N-[(1S)-1-(2-bromophenyl)ethyl]-N,1-dimethylimidazole-4-carboxamide

N-[(1S)-1-(2-bromophenyl)ethyl]-N,1-dimethylimidazole-4-carboxamide (PubChem CID 124614416) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromophenyl)ethyl]-N,1-dimethylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromophenyl)ethyl]-N,1-dimethylimidazole-4-carboxamide
PubChem CID124614416
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC NameN-[(1S)-1-(2-bromophenyl)ethyl]-N,1-dimethylimidazole-4-carboxamide
SMILESC[C@@H](c1ccccc1Br)N(C)C(=O)c1cn(C)cn1
InChIInChI=1S/C14H16BrN3O/c1-10(11-6-4-5-7-12(11)15)18(3)14(19)13-8-17(2)9-16-13/h4-10H,1-3H3/t10-/m0/s1
InChIKeyPUCPQAOFGANSSI-JTQLQIEISA-N
XLogP3.02
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-N,1-dimethylimidazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-N,1-dimethylimidazole-4-carboxamide (CID 124614416) is N-[(1S)-1-(2-bromophenyl)ethyl]-N,1-dimethylimidazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-bromophenyl)ethyl]-N,1-dimethylimidazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-bromophenyl)ethyl]-N,1-dimethylimidazole-4-carboxamide is C[C@@H](c1ccccc1Br)N(C)C(=O)c1cn(C)cn1.
What is the InChIKey of N-[(1S)-1-(2-bromophenyl)ethyl]-N,1-dimethylimidazole-4-carboxamide?
The InChIKey is PUCPQAOFGANSSI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-10(11-6-4-5-7-12(11)15)18(3)14(19)13-8-17(2)9-16-13/h4-10H,1-3H3/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromophenyl)ethyl]-N,1-dimethylimidazole-4-carboxamide?
N-[(1S)-1-(2-bromophenyl)ethyl]-N,1-dimethylimidazole-4-carboxamide has a molecular weight of 322.21 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromophenyl)ethyl]-N,1-dimethylimidazole-4-carboxamide is sourced from PubChem (CID 124614416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).