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

C15H21N3O3 — CID 60861307

IUPACethyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate
SMILESCCOC(=O)CCCCC(N)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H21N3O3/c1-2-21-14(19)6-4-3-5-11(16)10-7-8-12-13(9-10)18-15(20)17-12/h7-9,11H,2-6,16H2,1H3,(H2,17,18,20)
InChIKeySMLOMRYPQVGAJN-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.98
Rot. Bonds7

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

ethyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate (PubChem CID 60861307) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate
PubChem CID60861307
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nameethyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate
SMILESCCOC(=O)CCCCC(N)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H21N3O3/c1-2-21-14(19)6-4-3-5-11(16)10-7-8-12-13(9-10)18-15(20)17-12/h7-9,11H,2-6,16H2,1H3,(H2,17,18,20)
InChIKeySMLOMRYPQVGAJN-UHFFFAOYSA-N
XLogP1.98
TPSA100.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate?
The IUPAC name of ethyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate (CID 60861307) is ethyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate.
What is the SMILES notation for ethyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate?
The canonical SMILES for ethyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate is CCOC(=O)CCCCC(N)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of ethyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate?
The InChIKey is SMLOMRYPQVGAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-21-14(19)6-4-3-5-11(16)10-7-8-12-13(9-10)18-15(20)17-12/h7-9,11H,2-6,16H2,1H3,(H2,17,18,20).
What are the key properties of ethyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate?
ethyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate has a molecular weight of 291.35 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoate is sourced from PubChem (CID 60861307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).