N-[3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7-ethyl-2-iminobenzimidazol-1-yl]propyl]-N-methyl-2-phenylacetamide;dihydrobromide

C29H32Br2Cl2N4O2 — CID 158664069

IUPACN-[3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7-ethyl-2-iminobenzimidazol-1-yl]propyl]-N-methyl-2-phenylacetamide;dihydrobromide
SMILESBr.Br.[H]/N=c1\n(CC(=O)c2ccc(Cl)cc2Cl)c2cccc(CC)c2n1CCCN(C)C(=O)Cc1ccccc1
InChIInChI=1S/C29H30Cl2N4O2.2BrH/c1-3-21-11-7-12-25-28(21)34(16-8-15-33(2)27(37)17-20-9-5-4-6-10-20)29(32)35(25)19-26(36)23-14-13-22(30)18-24(23)31;;/h4-7,9-14,18,32H,3,8,15-17,19H2,1-2H3;2*1H/b32-29-;;
InChIKeyVAICPNLOMUGENY-ZFFKAUIFSA-N
MW699.32 g/mol
LogP6.92
Rot. Bonds10

About N-[3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7-ethyl-2-iminobenzimidazol-1-yl]propyl]-N-methyl-2-phenylacetamide;dihydrobromide

N-[3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7-ethyl-2-iminobenzimidazol-1-yl]propyl]-N-methyl-2-phenylacetamide;dihydrobromide (PubChem CID 158664069) has the molecular formula C29H32Br2Cl2N4O2 and a molecular weight of 699.32 g/mol. Its IUPAC name is N-[3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7-ethyl-2-iminobenzimidazol-1-yl]propyl]-N-methyl-2-phenylacetamide;dihydrobromide.

Molecular Properties

Compound NameN-[3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7-ethyl-2-iminobenzimidazol-1-yl]propyl]-N-methyl-2-phenylacetamide;dihydrobromide
PubChem CID158664069
Molecular FormulaC29H32Br2Cl2N4O2
Molecular Weight699.32 g/mol
Exact Mass696.03
IUPAC NameN-[3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7-ethyl-2-iminobenzimidazol-1-yl]propyl]-N-methyl-2-phenylacetamide;dihydrobromide
SMILESBr.Br.[H]/N=c1\n(CC(=O)c2ccc(Cl)cc2Cl)c2cccc(CC)c2n1CCCN(C)C(=O)Cc1ccccc1
InChIInChI=1S/C29H30Cl2N4O2.2BrH/c1-3-21-11-7-12-25-28(21)34(16-8-15-33(2)27(37)17-20-9-5-4-6-10-20)29(32)35(25)19-26(36)23-14-13-22(30)18-24(23)31;;/h4-7,9-14,18,32H,3,8,15-17,19H2,1-2H3;2*1H/b32-29-;;
InChIKeyVAICPNLOMUGENY-ZFFKAUIFSA-N
XLogP6.92
TPSA71.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.32
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7-ethyl-2-iminobenzimidazol-1-yl]propyl]-N-methyl-2-phenylacetamide;dihydrobromide?
The IUPAC name of N-[3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7-ethyl-2-iminobenzimidazol-1-yl]propyl]-N-methyl-2-phenylacetamide;dihydrobromide (CID 158664069) is N-[3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7-ethyl-2-iminobenzimidazol-1-yl]propyl]-N-methyl-2-phenylacetamide;dihydrobromide.
What is the SMILES notation for N-[3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7-ethyl-2-iminobenzimidazol-1-yl]propyl]-N-methyl-2-phenylacetamide;dihydrobromide?
The canonical SMILES for N-[3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7-ethyl-2-iminobenzimidazol-1-yl]propyl]-N-methyl-2-phenylacetamide;dihydrobromide is Br.Br.[H]/N=c1\n(CC(=O)c2ccc(Cl)cc2Cl)c2cccc(CC)c2n1CCCN(C)C(=O)Cc1ccccc1.
What is the InChIKey of N-[3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7-ethyl-2-iminobenzimidazol-1-yl]propyl]-N-methyl-2-phenylacetamide;dihydrobromide?
The InChIKey is VAICPNLOMUGENY-ZFFKAUIFSA-N. The full InChI is InChI=1S/C29H30Cl2N4O2.2BrH/c1-3-21-11-7-12-25-28(21)34(16-8-15-33(2)27(37)17-20-9-5-4-6-10-20)29(32)35(25)19-26(36)23-14-13-22(30)18-24(23)31;;/h4-7,9-14,18,32H,3,8,15-17,19H2,1-2H3;2*1H/b32-29-;;.
What are the key properties of N-[3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7-ethyl-2-iminobenzimidazol-1-yl]propyl]-N-methyl-2-phenylacetamide;dihydrobromide?
N-[3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7-ethyl-2-iminobenzimidazol-1-yl]propyl]-N-methyl-2-phenylacetamide;dihydrobromide has a molecular weight of 699.32 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-7-ethyl-2-iminobenzimidazol-1-yl]propyl]-N-methyl-2-phenylacetamide;dihydrobromide is sourced from PubChem (CID 158664069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).