1-(2-aminoethyl)-N-[(2-bromophenyl)methyl]imidazole-4-carboxamide

C13H15BrN4O — CID 107497860

IUPAC1-(2-aminoethyl)-N-[(2-bromophenyl)methyl]imidazole-4-carboxamide
SMILESNCCn1cnc(C(=O)NCc2ccccc2Br)c1
InChIInChI=1S/C13H15BrN4O/c14-11-4-2-1-3-10(11)7-16-13(19)12-8-18(6-5-15)9-17-12/h1-4,8-9H,5-7,15H2,(H,16,19)
InChIKeyROFLSAHSRBFXFY-UHFFFAOYSA-N
MW323.19 g/mol
LogP1.53
Rot. Bonds5

About 1-(2-aminoethyl)-N-[(2-bromophenyl)methyl]imidazole-4-carboxamide

1-(2-aminoethyl)-N-[(2-bromophenyl)methyl]imidazole-4-carboxamide (PubChem CID 107497860) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[(2-bromophenyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[(2-bromophenyl)methyl]imidazole-4-carboxamide
PubChem CID107497860
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name1-(2-aminoethyl)-N-[(2-bromophenyl)methyl]imidazole-4-carboxamide
SMILESNCCn1cnc(C(=O)NCc2ccccc2Br)c1
InChIInChI=1S/C13H15BrN4O/c14-11-4-2-1-3-10(11)7-16-13(19)12-8-18(6-5-15)9-17-12/h1-4,8-9H,5-7,15H2,(H,16,19)
InChIKeyROFLSAHSRBFXFY-UHFFFAOYSA-N
XLogP1.53
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 51.53
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-[(2-ethylphenyl)methyl]imidazole-4-carboxamide
CID 107498921
1-(2-aminoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]imidazole-4-carboxamide
CID 107497846
1-(2-aminoethyl)-N-(2-pyrrol-1-ylethyl)imidazole-4-carboxamide
CID 106391058
1-(2-aminoethyl)-N-(2-propylphenyl)imidazole-4-carboxamide
CID 107496371
N-(2-acetamidoethyl)-1-(2-aminoethyl)imidazole-4-carboxamide
CID 107496025
1-(2-aminoethyl)-N-(4-bromo-3-fluorophenyl)imidazole-4-carboxamide
CID 107499002
1-(2-aminoethyl)-N-(3-bromo-4-methylphenyl)imidazole-4-carboxamide
CID 84605534
1-(2-aminoethyl)-N-[1-(2-methylphenyl)propan-2-yl]imidazole-4-carboxamide
CID 107496790
3-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]-2-hydroxypropanoic acid
CID 107499094
1-(2-aminoethyl)-N-(2-ethyl-2-hydroxybutyl)imidazole-4-carboxamide
CID 107498968
1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone
CID 107501548

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[(2-bromophenyl)methyl]imidazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[(2-bromophenyl)methyl]imidazole-4-carboxamide (CID 107497860) is 1-(2-aminoethyl)-N-[(2-bromophenyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[(2-bromophenyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[(2-bromophenyl)methyl]imidazole-4-carboxamide is NCCn1cnc(C(=O)NCc2ccccc2Br)c1.
What is the InChIKey of 1-(2-aminoethyl)-N-[(2-bromophenyl)methyl]imidazole-4-carboxamide?
The InChIKey is ROFLSAHSRBFXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c14-11-4-2-1-3-10(11)7-16-13(19)12-8-18(6-5-15)9-17-12/h1-4,8-9H,5-7,15H2,(H,16,19).
What are the key properties of 1-(2-aminoethyl)-N-[(2-bromophenyl)methyl]imidazole-4-carboxamide?
1-(2-aminoethyl)-N-[(2-bromophenyl)methyl]imidazole-4-carboxamide has a molecular weight of 323.19 g/mol, XLogP of 1.53, 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-[(2-bromophenyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 107497860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).