2-[3-[3-(4-bromophenoxy)propyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride

C18H20BrClN4O2 — CID 2979753

IUPAC2-[3-[3-(4-bromophenoxy)propyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride
SMILESCl.[H]/N=c1\n(CCCOc2ccc(Br)cc2)c2ccccc2n1CC(N)=O
InChIInChI=1S/C18H19BrN4O2.ClH/c19-13-6-8-14(9-7-13)25-11-3-10-22-15-4-1-2-5-16(15)23(18(22)21)12-17(20)24;/h1-2,4-9,21H,3,10-12H2,(H2,20,24);1H/b21-18+;
InChIKeySAMCPJDRVOOHDF-GOSREXKOSA-N
MW439.74 g/mol
LogP3.06
Rot. Bonds7

About 2-[3-[3-(4-bromophenoxy)propyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride

2-[3-[3-(4-bromophenoxy)propyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride (PubChem CID 2979753) has the molecular formula C18H20BrClN4O2 and a molecular weight of 439.74 g/mol. Its IUPAC name is 2-[3-[3-(4-bromophenoxy)propyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-[3-(4-bromophenoxy)propyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride
PubChem CID2979753
Molecular FormulaC18H20BrClN4O2
Molecular Weight439.74 g/mol
Exact Mass438.05
IUPAC Name2-[3-[3-(4-bromophenoxy)propyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride
SMILESCl.[H]/N=c1\n(CCCOc2ccc(Br)cc2)c2ccccc2n1CC(N)=O
InChIInChI=1S/C18H19BrN4O2.ClH/c19-13-6-8-14(9-7-13)25-11-3-10-22-15-4-1-2-5-16(15)23(18(22)21)12-17(20)24;/h1-2,4-9,21H,3,10-12H2,(H2,20,24);1H/b21-18+;
InChIKeySAMCPJDRVOOHDF-GOSREXKOSA-N
XLogP3.06
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.74
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-bromophenoxy)propyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride?
The IUPAC name of 2-[3-[3-(4-bromophenoxy)propyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride (CID 2979753) is 2-[3-[3-(4-bromophenoxy)propyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride.
What is the SMILES notation for 2-[3-[3-(4-bromophenoxy)propyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride?
The canonical SMILES for 2-[3-[3-(4-bromophenoxy)propyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride is Cl.[H]/N=c1\n(CCCOc2ccc(Br)cc2)c2ccccc2n1CC(N)=O.
What is the InChIKey of 2-[3-[3-(4-bromophenoxy)propyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride?
The InChIKey is SAMCPJDRVOOHDF-GOSREXKOSA-N. The full InChI is InChI=1S/C18H19BrN4O2.ClH/c19-13-6-8-14(9-7-13)25-11-3-10-22-15-4-1-2-5-16(15)23(18(22)21)12-17(20)24;/h1-2,4-9,21H,3,10-12H2,(H2,20,24);1H/b21-18+;.
What are the key properties of 2-[3-[3-(4-bromophenoxy)propyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride?
2-[3-[3-(4-bromophenoxy)propyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride has a molecular weight of 439.74 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-bromophenoxy)propyl]-2-iminobenzimidazol-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 2979753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).