ethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate

C15H21N3O3 — CID 82068224

IUPACethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate
SMILESCCOC(=O)C(CC)n1c(COC)nc2c(N)cccc21
InChIInChI=1S/C15H21N3O3/c1-4-11(15(19)21-5-2)18-12-8-6-7-10(16)14(12)17-13(18)9-20-3/h6-8,11H,4-5,9,16H2,1-3H3
InChIKeyQUVQORCXAPRTQL-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.28
Rot. Bonds6

About ethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate

ethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate (PubChem CID 82068224) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate
PubChem CID82068224
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nameethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate
SMILESCCOC(=O)C(CC)n1c(COC)nc2c(N)cccc21
InChIInChI=1S/C15H21N3O3/c1-4-11(15(19)21-5-2)18-12-8-6-7-10(16)14(12)17-13(18)9-20-3/h6-8,11H,4-5,9,16H2,1-3H3
InChIKeyQUVQORCXAPRTQL-UHFFFAOYSA-N
XLogP2.28
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate?
The IUPAC name of ethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate (CID 82068224) is ethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate.
What is the SMILES notation for ethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate?
The canonical SMILES for ethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate is CCOC(=O)C(CC)n1c(COC)nc2c(N)cccc21.
What is the InChIKey of ethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate?
The InChIKey is QUVQORCXAPRTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-4-11(15(19)21-5-2)18-12-8-6-7-10(16)14(12)17-13(18)9-20-3/h6-8,11H,4-5,9,16H2,1-3H3.
What are the key properties of ethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate?
ethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate has a molecular weight of 291.35 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate is sourced from PubChem (CID 82068224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).