2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate

C16H23N3O3 — CID 82068237

IUPAC2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate
SMILESCOCc1nc2c(N)cccc2n1C(C)C(=O)OCC(C)C
InChIInChI=1S/C16H23N3O3/c1-10(2)8-22-16(20)11(3)19-13-7-5-6-12(17)15(13)18-14(19)9-21-4/h5-7,10-11H,8-9,17H2,1-4H3
InChIKeyPVHZFPKNMZMCCP-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.53
Rot. Bonds6

About 2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate

2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate (PubChem CID 82068237) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate
PubChem CID82068237
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate
SMILESCOCc1nc2c(N)cccc2n1C(C)C(=O)OCC(C)C
InChIInChI=1S/C16H23N3O3/c1-10(2)8-22-16(20)11(3)19-13-7-5-6-12(17)15(13)18-14(19)9-21-4/h5-7,10-11H,8-9,17H2,1-4H3
InChIKeyPVHZFPKNMZMCCP-UHFFFAOYSA-N
XLogP2.53
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.53
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 2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate?
The IUPAC name of 2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate (CID 82068237) is 2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate.
What is the SMILES notation for 2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate?
The canonical SMILES for 2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate is COCc1nc2c(N)cccc2n1C(C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate?
The InChIKey is PVHZFPKNMZMCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-10(2)8-22-16(20)11(3)19-13-7-5-6-12(17)15(13)18-14(19)9-21-4/h5-7,10-11H,8-9,17H2,1-4H3.
What are the key properties of 2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate?
2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate has a molecular weight of 305.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate is sourced from PubChem (CID 82068237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).