methyl 4-amino-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)butanoate

C14H19N3O3 — CID 62300773

IUPACmethyl 4-amino-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)butanoate
SMILESCOC(=O)CCC(N)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C14H19N3O3/c1-16-11-6-4-9(8-12(11)17(2)14(16)19)10(15)5-7-13(18)20-3/h4,6,8,10H,5,7,15H2,1-3H3
InChIKeyQIXOXYPCBVSSAE-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.83
Rot. Bonds4

About methyl 4-amino-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)butanoate

methyl 4-amino-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)butanoate (PubChem CID 62300773) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 4-amino-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-amino-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)butanoate
PubChem CID62300773
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namemethyl 4-amino-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)butanoate
SMILESCOC(=O)CCC(N)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C14H19N3O3/c1-16-11-6-4-9(8-12(11)17(2)14(16)19)10(15)5-7-13(18)20-3/h4,6,8,10H,5,7,15H2,1-3H3
InChIKeyQIXOXYPCBVSSAE-UHFFFAOYSA-N
XLogP0.83
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)butanoate?
The IUPAC name of methyl 4-amino-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)butanoate (CID 62300773) is methyl 4-amino-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)butanoate.
What is the SMILES notation for methyl 4-amino-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)butanoate?
The canonical SMILES for methyl 4-amino-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)butanoate is COC(=O)CCC(N)c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of methyl 4-amino-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)butanoate?
The InChIKey is QIXOXYPCBVSSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-16-11-6-4-9(8-12(11)17(2)14(16)19)10(15)5-7-13(18)20-3/h4,6,8,10H,5,7,15H2,1-3H3.
What are the key properties of methyl 4-amino-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)butanoate?
methyl 4-amino-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)butanoate has a molecular weight of 277.32 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)butanoate is sourced from PubChem (CID 62300773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).