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

C16H23N3O3 — CID 82068229

IUPACpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate
SMILESCCCOC(=O)C(CC)n1c(COC)nc2c(N)cccc21
InChIInChI=1S/C16H23N3O3/c1-4-9-22-16(20)12(5-2)19-13-8-6-7-11(17)15(13)18-14(19)10-21-3/h6-8,12H,4-5,9-10,17H2,1-3H3
InChIKeyDAYYBVBZKNQUBM-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.67
Rot. Bonds7

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

propyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate (PubChem CID 82068229) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is propyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate.

Molecular Properties

Compound Namepropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate
PubChem CID82068229
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Namepropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate
SMILESCCCOC(=O)C(CC)n1c(COC)nc2c(N)cccc21
InChIInChI=1S/C16H23N3O3/c1-4-9-22-16(20)12(5-2)19-13-8-6-7-11(17)15(13)18-14(19)10-21-3/h6-8,12H,4-5,9-10,17H2,1-3H3
InChIKeyDAYYBVBZKNQUBM-UHFFFAOYSA-N
XLogP2.67
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate
CID 82068224
ethyl 2-(4-amino-2-methylbenzimidazol-1-yl)butanoate
CID 82067094
2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate
CID 82068237
2-methoxyethyl 2-(4-amino-2-ethylbenzimidazol-1-yl)propanoate
CID 82067218
butyl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate
CID 82067291
propan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate
CID 82067433
3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
CID 82068264
butan-2-yl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate
CID 82067301
methyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate
CID 82067547
3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propan-1-ol
CID 82068272
propyl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)acetate
CID 82067422
cyclopentyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]acetate
CID 82068240

Frequently Asked Questions

What is the IUPAC name of propyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate?
The IUPAC name of propyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate (CID 82068229) is propyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate.
What is the SMILES notation for propyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate?
The canonical SMILES for propyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate is CCCOC(=O)C(CC)n1c(COC)nc2c(N)cccc21.
What is the InChIKey of propyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate?
The InChIKey is DAYYBVBZKNQUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-4-9-22-16(20)12(5-2)19-13-8-6-7-11(17)15(13)18-14(19)10-21-3/h6-8,12H,4-5,9-10,17H2,1-3H3.
What are the key properties of propyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate?
propyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate has a molecular weight of 305.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate is sourced from PubChem (CID 82068229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).