methyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate

C14H19N3O3 — CID 60861306

IUPACmethyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate
SMILESCOC(=O)CCCCC(N)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C14H19N3O3/c1-20-13(18)5-3-2-4-10(15)9-6-7-11-12(8-9)17-14(19)16-11/h6-8,10H,2-5,15H2,1H3,(H2,16,17,19)
InChIKeyQXQXHQAAFXVNRC-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.59
Rot. Bonds6

About methyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate

methyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate (PubChem CID 60861306) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate
PubChem CID60861306
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namemethyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate
SMILESCOC(=O)CCCCC(N)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C14H19N3O3/c1-20-13(18)5-3-2-4-10(15)9-6-7-11-12(8-9)17-14(19)16-11/h6-8,10H,2-5,15H2,1H3,(H2,16,17,19)
InChIKeyQXQXHQAAFXVNRC-UHFFFAOYSA-N
XLogP1.59
TPSA100.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate?
The IUPAC name of methyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate (CID 60861306) is methyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate.
What is the SMILES notation for methyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate?
The canonical SMILES for methyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate is COC(=O)CCCCC(N)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of methyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate?
The InChIKey is QXQXHQAAFXVNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-20-13(18)5-3-2-4-10(15)9-6-7-11-12(8-9)17-14(19)16-11/h6-8,10H,2-5,15H2,1H3,(H2,16,17,19).
What are the key properties of methyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate?
methyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate has a molecular weight of 277.32 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate is sourced from PubChem (CID 60861306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).