propan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate

C16H23N3O2 — CID 82067496

IUPACpropan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate
SMILESCC(C)OC(=O)Cn1c(C(C)(C)C)nc2c(N)cccc21
InChIInChI=1S/C16H23N3O2/c1-10(2)21-13(20)9-19-12-8-6-7-11(17)14(12)18-15(19)16(3,4)5/h6-8,10H,9,17H2,1-5H3
InChIKeyBJYATHDMBSXLNP-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.87
Rot. Bonds3

About propan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate

propan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate (PubChem CID 82067496) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is propan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate
PubChem CID82067496
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Namepropan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate
SMILESCC(C)OC(=O)Cn1c(C(C)(C)C)nc2c(N)cccc21
InChIInChI=1S/C16H23N3O2/c1-10(2)21-13(20)9-19-12-8-6-7-11(17)14(12)18-15(19)16(3,4)5/h6-8,10H,9,17H2,1-5H3
InChIKeyBJYATHDMBSXLNP-UHFFFAOYSA-N
XLogP2.87
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetohydrazide
CID 82067484
2-tert-butyl-1-(2-methoxy-2-oxoethyl)benzimidazole-4-carboxylic acid
CID 115542843
methyl 2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]acetate
CID 82067665
propyl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)acetate
CID 82067422
propan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate
CID 82067433
2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)acetohydrazide
CID 82067406
propan-2-yl 2-(2-methylindol-1-yl)acetate
CID 54940863
propan-2-yl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 16995330
2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)acetic acid
CID 82067548
propan-2-yl 2-[2-(2-aminoethyl)benzimidazol-1-yl]acetate
CID 63637880
cyclopentyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]acetate
CID 82068240
2-(4-amino-2-ethylbenzimidazol-1-yl)acetic acid
CID 82067202

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate?
The IUPAC name of propan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate (CID 82067496) is propan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate?
The canonical SMILES for propan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate is CC(C)OC(=O)Cn1c(C(C)(C)C)nc2c(N)cccc21.
What is the InChIKey of propan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate?
The InChIKey is BJYATHDMBSXLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-10(2)21-13(20)9-19-12-8-6-7-11(17)14(12)18-15(19)16(3,4)5/h6-8,10H,9,17H2,1-5H3.
What are the key properties of propan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate?
propan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate has a molecular weight of 289.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate is sourced from PubChem (CID 82067496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).