butan-2-yl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate

C16H23N3O2 — CID 82359536

IUPACbutan-2-yl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate
SMILESCCNc1nc2ccccc2n1C(C)C(=O)OC(C)CC
InChIInChI=1S/C16H23N3O2/c1-5-11(3)21-15(20)12(4)19-14-10-8-7-9-13(14)18-16(19)17-6-2/h7-12H,5-6H2,1-4H3,(H,17,18)
InChIKeyPXBNBBHWDKTMRU-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.37
Rot. Bonds6

About butan-2-yl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate

butan-2-yl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate (PubChem CID 82359536) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is butan-2-yl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Namebutan-2-yl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate
PubChem CID82359536
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Namebutan-2-yl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate
SMILESCCNc1nc2ccccc2n1C(C)C(=O)OC(C)CC
InChIInChI=1S/C16H23N3O2/c1-5-11(3)21-15(20)12(4)19-14-10-8-7-9-13(14)18-16(19)17-6-2/h7-12H,5-6H2,1-4H3,(H,17,18)
InChIKeyPXBNBBHWDKTMRU-UHFFFAOYSA-N
XLogP3.37
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate
CID 82359524
2-[2-(ethylamino)benzimidazol-1-yl]-2-phenylacetic acid
CID 82359608
butan-2-yl 2-(4-amino-2-propylbenzimidazol-1-yl)propanoate
CID 82067301
2-N-ethylbenzimidazole-1,2-diamine
CID 45078021
2-[2-(ethylamino)benzimidazol-1-yl]-2-methylpropanoic acid
CID 82359602
propyl 2-(2-aminobenzimidazol-1-yl)propanoate
CID 82358921
2-(2-aminobenzimidazol-1-yl)-N-ethylpropanamide
CID 61480171
2-(2-pentan-3-ylbenzimidazol-1-yl)propanoic acid
CID 82144571
methyl 2-(2-methylbenzimidazol-1-yl)butanoate
CID 4000704
methyl 2-(2-aminobenzimidazol-1-yl)butanoate
CID 82358918
4-[2-(ethylamino)benzimidazol-1-yl]butan-2-one
CID 82359609
butan-2-yl 2-(2-amino-5,6-dimethylbenzimidazol-1-yl)propanoate
CID 82359022

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate?
The IUPAC name of butan-2-yl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate (CID 82359536) is butan-2-yl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate.
What is the SMILES notation for butan-2-yl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate?
The canonical SMILES for butan-2-yl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate is CCNc1nc2ccccc2n1C(C)C(=O)OC(C)CC.
What is the InChIKey of butan-2-yl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate?
The InChIKey is PXBNBBHWDKTMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-5-11(3)21-15(20)12(4)19-14-10-8-7-9-13(14)18-16(19)17-6-2/h7-12H,5-6H2,1-4H3,(H,17,18).
What are the key properties of butan-2-yl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate?
butan-2-yl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate has a molecular weight of 289.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[2-(ethylamino)benzimidazol-1-yl]propanoate is sourced from PubChem (CID 82359536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).