propan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate

C17H25N3O2 — CID 82067433

IUPACpropan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate
SMILESCCC(C(=O)OC(C)C)n1c(C(C)C)nc2c(N)cccc21
InChIInChI=1S/C17H25N3O2/c1-6-13(17(21)22-11(4)5)20-14-9-7-8-12(18)15(14)19-16(20)10(2)3/h7-11,13H,6,18H2,1-5H3
InChIKeyDAIXZJHWLGIWOI-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.64
Rot. Bonds5

About propan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate

propan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate (PubChem CID 82067433) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is propan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate
PubChem CID82067433
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Namepropan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate
SMILESCCC(C(=O)OC(C)C)n1c(C(C)C)nc2c(N)cccc21
InChIInChI=1S/C17H25N3O2/c1-6-13(17(21)22-11(4)5)20-14-9-7-8-12(18)15(14)19-16(20)10(2)3/h7-11,13H,6,18H2,1-5H3
InChIKeyDAIXZJHWLGIWOI-UHFFFAOYSA-N
XLogP3.64
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-amino-2-methylbenzimidazol-1-yl)butanoate
CID 82067094
methyl 2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)propanoate
CID 82067547
ethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate
CID 82068224
propyl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)acetate
CID 82067422
propyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate
CID 82068229
2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)acetohydrazide
CID 82067406
butan-2-yl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate
CID 82067301
propan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate
CID 82067496
2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)acetic acid
CID 82067548
2-methoxyethyl 2-(4-amino-2-ethylbenzimidazol-1-yl)propanoate
CID 82067218
1-propan-2-ylbenzimidazole-2,4-diamine
CID 84771598
2-(4-amino-2-pentan-3-ylbenzimidazol-1-yl)-N-methylacetamide
CID 82067572

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate?
The IUPAC name of propan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate (CID 82067433) is propan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate.
What is the SMILES notation for propan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate?
The canonical SMILES for propan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate is CCC(C(=O)OC(C)C)n1c(C(C)C)nc2c(N)cccc21.
What is the InChIKey of propan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate?
The InChIKey is DAIXZJHWLGIWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-6-13(17(21)22-11(4)5)20-14-9-7-8-12(18)15(14)19-16(20)10(2)3/h7-11,13H,6,18H2,1-5H3.
What are the key properties of propan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate?
propan-2-yl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)butanoate has a molecular weight of 303.41 g/mol, XLogP of 3.64, 5 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-propan-2-ylbenzimidazol-1-yl)butanoate is sourced from PubChem (CID 82067433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).