1-(2-aminoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]imidazole-4-carboxamide

C13H14BrFN4O — CID 107497846

IUPAC1-(2-aminoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]imidazole-4-carboxamide
SMILESNCCn1cnc(C(=O)NCc2cc(Br)ccc2F)c1
InChIInChI=1S/C13H14BrFN4O/c14-10-1-2-11(15)9(5-10)6-17-13(20)12-7-19(4-3-16)8-18-12/h1-2,5,7-8H,3-4,6,16H2,(H,17,20)
InChIKeyXWRLJRZBLYOIBL-UHFFFAOYSA-N
MW341.18 g/mol
LogP1.67
Rot. Bonds5

About 1-(2-aminoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]imidazole-4-carboxamide

1-(2-aminoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]imidazole-4-carboxamide (PubChem CID 107497846) has the molecular formula C13H14BrFN4O and a molecular weight of 341.18 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]imidazole-4-carboxamide
PubChem CID107497846
Molecular FormulaC13H14BrFN4O
Molecular Weight341.18 g/mol
Exact Mass340.03
IUPAC Name1-(2-aminoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]imidazole-4-carboxamide
SMILESNCCn1cnc(C(=O)NCc2cc(Br)ccc2F)c1
InChIInChI=1S/C13H14BrFN4O/c14-10-1-2-11(15)9(5-10)6-17-13(20)12-7-19(4-3-16)8-18-12/h1-2,5,7-8H,3-4,6,16H2,(H,17,20)
InChIKeyXWRLJRZBLYOIBL-UHFFFAOYSA-N
XLogP1.67
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-aminoethyl)-N-[(2-fluorophenyl)methyl]imidazole-4-carboxamide
CID 107495694
1-(2-aminoethyl)-N-(5-bromo-2-fluorophenyl)imidazole-4-carboxamide
CID 107496029
1-(2-aminoethyl)-N-[(2-bromophenyl)methyl]imidazole-4-carboxamide
CID 107497860
1-(2-aminoethyl)-N-[(2-ethylphenyl)methyl]imidazole-4-carboxamide
CID 107498921
1-(2-aminoethyl)-N-(4-bromo-3-fluorophenyl)imidazole-4-carboxamide
CID 107499002
N-[(5-bromo-2-fluorophenyl)methyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 52572880
1-(2-aminoethyl)-N-(5-bromo-2-methoxyphenyl)imidazole-4-carboxamide
CID 107497941
N-[(5-bromo-2-fluorophenyl)methyl]-6-fluoropyridine-2-carboxamide
CID 115497663
1-(2-aminoethyl)-N-[2-(3,5-difluorophenyl)ethyl]imidazole-4-carboxamide
CID 107498288
1-(2-aminoethyl)-N-(4-fluoro-3-methylphenyl)imidazole-4-carboxamide
CID 107498340
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 61299082
3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-4-fluorobenzoic acid
CID 107496656

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]imidazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]imidazole-4-carboxamide (CID 107497846) is 1-(2-aminoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]imidazole-4-carboxamide is NCCn1cnc(C(=O)NCc2cc(Br)ccc2F)c1.
What is the InChIKey of 1-(2-aminoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]imidazole-4-carboxamide?
The InChIKey is XWRLJRZBLYOIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4O/c14-10-1-2-11(15)9(5-10)6-17-13(20)12-7-19(4-3-16)8-18-12/h1-2,5,7-8H,3-4,6,16H2,(H,17,20).
What are the key properties of 1-(2-aminoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]imidazole-4-carboxamide?
1-(2-aminoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]imidazole-4-carboxamide has a molecular weight of 341.18 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 107497846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).