2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide

C17H17BrN4O2 — CID 3638931

IUPAC2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide
SMILES[H]/N=c1\n(CCOc2ccc(Br)cc2)c2ccccc2n1CC(N)=O
InChIInChI=1S/C17H17BrN4O2/c18-12-5-7-13(8-6-12)24-10-9-21-14-3-1-2-4-15(14)22(17(21)20)11-16(19)23/h1-8,20H,9-11H2,(H2,19,23)/b20-17+
InChIKeyNTYYACJYKSTYIH-LVZFUZTISA-N
MW389.25 g/mol
LogP2.25
Rot. Bonds6

About 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide

2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide (PubChem CID 3638931) has the molecular formula C17H17BrN4O2 and a molecular weight of 389.25 g/mol. Its IUPAC name is 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide
PubChem CID3638931
Molecular FormulaC17H17BrN4O2
Molecular Weight389.25 g/mol
Exact Mass388.05
IUPAC Name2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide
SMILES[H]/N=c1\n(CCOc2ccc(Br)cc2)c2ccccc2n1CC(N)=O
InChIInChI=1S/C17H17BrN4O2/c18-12-5-7-13(8-6-12)24-10-9-21-14-3-1-2-4-15(14)22(17(21)20)11-16(19)23/h1-8,20H,9-11H2,(H2,19,23)/b20-17+
InChIKeyNTYYACJYKSTYIH-LVZFUZTISA-N
XLogP2.25
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(4-chlorophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride
CID 17370592
ethyl 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetate
CID 3421166
1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
CID 17272705
ethyl 2-[2-imino-3-[2-(4-methylphenoxy)ethyl]benzimidazol-1-yl]acetate
CID 35215833
2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrobromide
CID 146051177
1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine
CID 17272737
1-ethyl-3-(2-phenoxyethyl)benzimidazol-2-imine
CID 762258
1-[2-(4-methylphenoxy)ethyl]-3-propylbenzimidazol-2-imine
CID 3356244
1-[2-(4-chlorophenoxy)ethyl]-3-propylbenzimidazol-2-imine
CID 3778765
1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine
CID 1050683
1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine
CID 798717
1-(2-phenoxyethyl)-3-(2-piperidin-1-ylethyl)benzimidazol-2-imine
CID 1043068

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide?
The IUPAC name of 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide (CID 3638931) is 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide?
The canonical SMILES for 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide is [H]/N=c1\n(CCOc2ccc(Br)cc2)c2ccccc2n1CC(N)=O.
What is the InChIKey of 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide?
The InChIKey is NTYYACJYKSTYIH-LVZFUZTISA-N. The full InChI is InChI=1S/C17H17BrN4O2/c18-12-5-7-13(8-6-12)24-10-9-21-14-3-1-2-4-15(14)22(17(21)20)11-16(19)23/h1-8,20H,9-11H2,(H2,19,23)/b20-17+.
What are the key properties of 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide?
2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide has a molecular weight of 389.25 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-bromophenoxy)ethyl]-2-iminobenzimidazol-1-yl]acetamide is sourced from PubChem (CID 3638931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).