1-(1-adamantyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide

C21H28BrN3O — CID 2839312

IUPAC1-(1-adamantyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC)c2ccccc2n1CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N3O.BrH/c1-2-23-17-5-3-4-6-18(17)24(20(23)22)13-19(25)21-10-14-7-15(11-21)9-16(8-14)12-21;/h3-6,14-16,22H,2,7-13H2,1H3;1H/b22-20+;
InChIKeyRCULCZVRFBTYJR-QPNALZDCSA-N
MW418.38 g/mol
LogP4.31
Rot. Bonds4

About 1-(1-adamantyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide

1-(1-adamantyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide (PubChem CID 2839312) has the molecular formula C21H28BrN3O and a molecular weight of 418.38 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide
PubChem CID2839312
Molecular FormulaC21H28BrN3O
Molecular Weight418.38 g/mol
Exact Mass417.14
IUPAC Name1-(1-adamantyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\n(CC)c2ccccc2n1CC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H27N3O.BrH/c1-2-23-17-5-3-4-6-18(17)24(20(23)22)13-19(25)21-10-14-7-15(11-21)9-16(8-14)12-21;/h3-6,14-16,22H,2,7-13H2,1H3;1H/b22-20+;
InChIKeyRCULCZVRFBTYJR-QPNALZDCSA-N
XLogP4.31
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-Imino-3-methyl-2,3-dihydro-benzoimidazol-1-yl)-1-phenyl-ethanone
CID 2852336
2-(3-allyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-1-phenylethanone hydrobromide
CID 2859255
2-[3-(2-Diethylamino-ethyl)-2-imino-2,3-dihydro-benzoimidazol-1-yl]-1-p-tolyl-ethanone
CID 2849764
1-(3-ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-3,3-dimethyl-2-butanone hydrobromide
CID 2851753
1-(3-Butyl-2-iminobenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide
CID 6603487
2-[3-[(4-Tert-butylphenyl)methyl]-2-iminobenzimidazol-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 44522018
1-(4-Ethylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide
CID 90670824
1-(4-Tert-butylphenyl)-2-(2-imino-3-methylbenzimidazol-1-yl)ethanone;hydrobromide
CID 90670825
1-(2-Imino-3-methyl-2,3-dihydro-benzoimidazol-1-yl)-3,3-dimethyl-butan-2-one
CID 2849598
1-(2-Imino-3-propyl-2,3-dihydro-benzoimidazol-1-yl)-3,3-dimethyl-butan-2-one
CID 2853454
N-(Adamantan-1-yl)-2-(2-imino-3-methyl-2,3-dihydro-1H-benzimidazol-1-yl)ethanimidic acid--hydrogen chloride (1/1)
CID 64591
N-(Adamantan-2-yl)-2-(2-imino-3-methyl-2,3-dihydro-1H-benzimidazol-1-yl)ethanimidic acid--hydrogen chloride (1/1)
CID 2838622

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(1-adamantyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide (CID 2839312) is 1-(1-adamantyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(1-adamantyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(1-adamantyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide is Br.[H]/N=c1\n(CC)c2ccccc2n1CC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide?
The InChIKey is RCULCZVRFBTYJR-QPNALZDCSA-N. The full InChI is InChI=1S/C21H27N3O.BrH/c1-2-23-17-5-3-4-6-18(17)24(20(23)22)13-19(25)21-10-14-7-15(11-21)9-16(8-14)12-21;/h3-6,14-16,22H,2,7-13H2,1H3;1H/b22-20+;.
What are the key properties of 1-(1-adamantyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide?
1-(1-adamantyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide has a molecular weight of 418.38 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(3-ethyl-2-iminobenzimidazol-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 2839312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).