ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate

C14H17N3O3 — CID 78910859

IUPACethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C14H17N3O3/c1-2-20-14(19)8-7-13(18)15-9-12-16-10-5-3-4-6-11(10)17-12/h3-6H,2,7-9H2,1H3,(H,15,18)(H,16,17)
InChIKeyHQOAASOQPLVWDX-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.52
Rot. Bonds6

About ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate

ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate (PubChem CID 78910859) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
PubChem CID78910859
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Nameethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C14H17N3O3/c1-2-20-14(19)8-7-13(18)15-9-12-16-10-5-3-4-6-11(10)17-12/h3-6H,2,7-9H2,1H3,(H,15,18)(H,16,17)
InChIKeyHQOAASOQPLVWDX-UHFFFAOYSA-N
XLogP1.52
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
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ethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate
CID 21008849
N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide
CID 118554955
N-(1H-benzimidazol-2-ylmethyl)-2-sulfanylacetamide
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N-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 18105244
N-(1H-benzimidazol-2-ylmethyl)-3-(2-methoxyphenyl)propanamide
CID 18105005
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
N-(1H-benzimidazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide
CID 18105142
ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate
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N-(1H-benzimidazol-2-ylmethyl)-2-(4-propoxyphenoxy)acetamide
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CID 47008572

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate (CID 78910859) is ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate is CCOC(=O)CCC(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate?
The InChIKey is HQOAASOQPLVWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-20-14(19)8-7-13(18)15-9-12-16-10-5-3-4-6-11(10)17-12/h3-6H,2,7-9H2,1H3,(H,15,18)(H,16,17).
What are the key properties of ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate?
ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate has a molecular weight of 275.31 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate is sourced from PubChem (CID 78910859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).