N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide

C20H22BrClN4O2 — CID 157482522

IUPACN-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide
SMILESBr.[H]/N=c1\n(CCN(C)C(C)=O)c2ccccc2n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O2.BrH/c1-14(26)23(2)11-12-24-17-5-3-4-6-18(17)25(20(24)22)13-19(27)15-7-9-16(21)10-8-15;/h3-10,22H,11-13H2,1-2H3;1H/b22-20+;
InChIKeyKTIZBBQBZYCKMM-QPNALZDCSA-N
MW465.78 g/mol
LogP3.51
Rot. Bonds6

About N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide

N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide (PubChem CID 157482522) has the molecular formula C20H22BrClN4O2 and a molecular weight of 465.78 g/mol. Its IUPAC name is N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide.

Molecular Properties

Compound NameN-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide
PubChem CID157482522
Molecular FormulaC20H22BrClN4O2
Molecular Weight465.78 g/mol
Exact Mass464.06
IUPAC NameN-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide
SMILESBr.[H]/N=c1\n(CCN(C)C(C)=O)c2ccccc2n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN4O2.BrH/c1-14(26)23(2)11-12-24-17-5-3-4-6-18(17)25(20(24)22)13-19(27)15-7-9-16(21)10-8-15;/h3-10,22H,11-13H2,1-2H3;1H/b22-20+;
InChIKeyKTIZBBQBZYCKMM-QPNALZDCSA-N
XLogP3.51
TPSA71.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.78
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide?
The IUPAC name of N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide (CID 157482522) is N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide.
What is the SMILES notation for N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide?
The canonical SMILES for N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide is Br.[H]/N=c1\n(CCN(C)C(C)=O)c2ccccc2n1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide?
The InChIKey is KTIZBBQBZYCKMM-QPNALZDCSA-N. The full InChI is InChI=1S/C20H21ClN4O2.BrH/c1-14(26)23(2)11-12-24-17-5-3-4-6-18(17)25(20(24)22)13-19(27)15-7-9-16(21)10-8-15;/h3-10,22H,11-13H2,1-2H3;1H/b22-20+;.
What are the key properties of N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide?
N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide has a molecular weight of 465.78 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2-iminobenzimidazol-1-yl]ethyl]-N-methylacetamide;hydrobromide is sourced from PubChem (CID 157482522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).