5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one

C14H18BrN3O — CID 62351685

IUPAC5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(N)CC3CC3)c(Br)cc21
InChIInChI=1S/C14H18BrN3O/c1-17-12-6-9(11(16)5-8-3-4-8)10(15)7-13(12)18(2)14(17)19/h6-8,11H,3-5,16H2,1-2H3
InChIKeyQKLBHNCWQQECLL-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.44
Rot. Bonds3

About 5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one

5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one (PubChem CID 62351685) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one
PubChem CID62351685
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(N)CC3CC3)c(Br)cc21
InChIInChI=1S/C14H18BrN3O/c1-17-12-6-9(11(16)5-8-3-4-8)10(15)7-13(12)18(2)14(17)19/h6-8,11H,3-5,16H2,1-2H3
InChIKeyQKLBHNCWQQECLL-UHFFFAOYSA-N
XLogP2.44
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one (CID 62351685) is 5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(N)CC3CC3)c(Br)cc21.
What is the InChIKey of 5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one?
The InChIKey is QKLBHNCWQQECLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-17-12-6-9(11(16)5-8-3-4-8)10(15)7-13(12)18(2)14(17)19/h6-8,11H,3-5,16H2,1-2H3.
What are the key properties of 5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one?
5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one has a molecular weight of 324.22 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-2-cyclopropylethyl)-6-bromo-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 62351685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).