1-(2-imino-3-propylbenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide

C16H24BrN3O — CID 2853454

IUPAC1-(2-imino-3-propylbenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide
SMILESBr.[H]/N=c1\n(CCC)c2ccccc2n1CC(=O)C(C)(C)C
InChIInChI=1S/C16H23N3O.BrH/c1-5-10-18-12-8-6-7-9-13(12)19(15(18)17)11-14(20)16(2,3)4;/h6-9,17H,5,10-11H2,1-4H3;1H/b17-15+;
InChIKeyBYUSRWLUPYGDOG-INTLEYBYSA-N
MW354.29 g/mol
LogP3.53
Rot. Bonds4

About 1-(2-imino-3-propylbenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide

1-(2-imino-3-propylbenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide (PubChem CID 2853454) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-(2-imino-3-propylbenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide.

Molecular Properties

Compound Name1-(2-imino-3-propylbenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide
PubChem CID2853454
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name1-(2-imino-3-propylbenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide
SMILESBr.[H]/N=c1\n(CCC)c2ccccc2n1CC(=O)C(C)(C)C
InChIInChI=1S/C16H23N3O.BrH/c1-5-10-18-12-8-6-7-9-13(12)19(15(18)17)11-14(20)16(2,3)4;/h6-9,17H,5,10-11H2,1-4H3;1H/b17-15+;
InChIKeyBYUSRWLUPYGDOG-INTLEYBYSA-N
XLogP3.53
TPSA50.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Benzimidazole-1-acetamide, 3-(5-amino-2-oxopentyl)-N-(3-aminopropyl)-2,3-dihydro-2-imino-
CID 56659629
1-(2H-benzo[d]imidazo[1,2-a]imidazol-9(3H)-yl)-3,3-dimethylbutan-2-one hydrobromide
CID 16192908
1-((3r,5r,7r)-adamantan-1-yl)-2-(3-ethyl-2-imino-2,3-dihydro-1H-benzo[d]imidazol-1-yl)ethanone hydrobromide
CID 2839312
1-(3-ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-3,3-dimethyl-2-butanone hydrobromide
CID 2851753
methyl 2-(3-ethyl-2-imino-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetate hydrobromide
CID 6602702
1-(3-Butyl-2-iminobenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide
CID 6603487
1-(2-Imino-3-methyl-2,3-dihydro-benzoimidazol-1-yl)-3,3-dimethyl-butan-2-one
CID 2849598
(3-Allyl-2-imino-2,3-dihydro-benzoimidazol-1-yl)-acetic acid methyl ester
CID 2859648
1-(3-(2-chlorobenzyl)-2-imino-2,3-dihydro-1H-benzo[d]imidazol-1-yl)-3,3-dimethylbutan-2-one hydrobromide
CID 9550062
(2-Imino-3-methyl-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 590229
(3-Allyl-2-imino-2,3-dihydro-benzoimidazol-1-YL)-acetic acid hydrobromide
CID 6603613
1-(3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidin-10(2H)-yl)-3,3-dimethylbutan-2-one hydrobromide
CID 24746881

Frequently Asked Questions

What is the IUPAC name of 1-(2-imino-3-propylbenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide?
The IUPAC name of 1-(2-imino-3-propylbenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide (CID 2853454) is 1-(2-imino-3-propylbenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide.
What is the SMILES notation for 1-(2-imino-3-propylbenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide?
The canonical SMILES for 1-(2-imino-3-propylbenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide is Br.[H]/N=c1\n(CCC)c2ccccc2n1CC(=O)C(C)(C)C.
What is the InChIKey of 1-(2-imino-3-propylbenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide?
The InChIKey is BYUSRWLUPYGDOG-INTLEYBYSA-N. The full InChI is InChI=1S/C16H23N3O.BrH/c1-5-10-18-12-8-6-7-9-13(12)19(15(18)17)11-14(20)16(2,3)4;/h6-9,17H,5,10-11H2,1-4H3;1H/b17-15+;.
What are the key properties of 1-(2-imino-3-propylbenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide?
1-(2-imino-3-propylbenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide has a molecular weight of 354.29 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-imino-3-propylbenzimidazol-1-yl)-3,3-dimethylbutan-2-one;hydrobromide is sourced from PubChem (CID 2853454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).