1-(4-tert-butylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide

C20H24BrN3O — CID 90670825

IUPAC1-(4-tert-butylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(C)c2ccccc2n1CC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H23N3O.BrH/c1-20(2,3)15-11-9-14(10-12-15)18(24)13-23-17-8-6-5-7-16(17)22(4)19(23)21;/h5-12,21H,13H2,1-4H3;1H/b21-19+;
InChIKeyYUMBUVLICPILHU-UXJRWBAGSA-N
MW402.34 g/mol
LogP4.22
Rot. Bonds3

About 1-(4-tert-butylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide

1-(4-tert-butylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide (PubChem CID 90670825) has the molecular formula C20H24BrN3O and a molecular weight of 402.34 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide
PubChem CID90670825
Molecular FormulaC20H24BrN3O
Molecular Weight402.34 g/mol
Exact Mass401.11
IUPAC Name1-(4-tert-butylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(C)c2ccccc2n1CC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H23N3O.BrH/c1-20(2,3)15-11-9-14(10-12-15)18(24)13-23-17-8-6-5-7-16(17)22(4)19(23)21;/h5-12,21H,13H2,1-4H3;1H/b21-19+;
InChIKeyYUMBUVLICPILHU-UXJRWBAGSA-N
XLogP4.22
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-2-(2-imino-3-methyl-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethanone hydrobromide
CID 24761194
2-(2-Imino-3-methyl-2,3-dihydro-benzoimidazol-1-yl)-1-phenyl-ethanone
CID 2852336
1-(4-Bromophenyl)-2-(2-imino-3-methyl-2,3-dihydro-1H-benzimidazol-1-yl)ethanone
CID 594995
1-(4-chlorophenyl)-2-(3-ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)ethanone
CID 703050
2-{2-imino-3-[2-(1-piperidinyl)ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}-1-(3-nitrophenyl)ethanone hydrobromide
CID 2881787
2-(2-imino-3-(4-methylbenzyl)-2,3-dihydro-1H-benzo[d]imidazol-1-yl)-1-(4-nitrophenyl)ethanone hydrobromide
CID 15944877
5-[5-Benzoyl-3-(4-cyanobutyl)-2-iminobenzimidazol-1-yl]pentanenitrile
CID 72197493
2-(3-allyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-1-phenylethanone hydrobromide
CID 2859255
2-(3-Amino-2-iminobenzimidazol-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide
CID 23724302
1-phenyl-2-(2-sulfanyl-1H-benzimidazol-1-yl)ethanone
CID 680743
1-(4-chlorophenyl)-2-(2-imino-3-methyl-2,3-dihydro-1H-benzimidazol-1-yl)ethanone
CID 703047
2-(1,2-Dihydroimidazo[1,2-a]benzimidazol-4-yl)-1-(4-phenylphenyl)ethanone
CID 2853753

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide (CID 90670825) is 1-(4-tert-butylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide is Br.[H]/N=c1\n(C)c2ccccc2n1CC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide?
The InChIKey is YUMBUVLICPILHU-UXJRWBAGSA-N. The full InChI is InChI=1S/C20H23N3O.BrH/c1-20(2,3)15-11-9-14(10-12-15)18(24)13-23-17-8-6-5-7-16(17)22(4)19(23)21;/h5-12,21H,13H2,1-4H3;1H/b21-19+;.
What are the key properties of 1-(4-tert-butylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide?
1-(4-tert-butylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide has a molecular weight of 402.34 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 90670825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).