ethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate

C28H34N4O4 — CID 45235075

IUPACethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate
SMILESCCOC(=O)CC1CCCCN1C(=O)c1cc(NC(=O)CC)cc2nc(Cc3ccccc3)n(C)c12
InChIInChI=1S/C28H34N4O4/c1-4-25(33)29-20-16-22(28(35)32-14-10-9-13-21(32)18-26(34)36-5-2)27-23(17-20)30-24(31(27)3)15-19-11-7-6-8-12-19/h6-8,11-12,16-17,21H,4-5,9-10,13-15,18H2,1-3H3,(H,29,33)
InChIKeyFWXFDDKLFHDHAL-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.46
Rot. Bonds8

About ethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate

ethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate (PubChem CID 45235075) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate
PubChem CID45235075
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Nameethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate
SMILESCCOC(=O)CC1CCCCN1C(=O)c1cc(NC(=O)CC)cc2nc(Cc3ccccc3)n(C)c12
InChIInChI=1S/C28H34N4O4/c1-4-25(33)29-20-16-22(28(35)32-14-10-9-13-21(32)18-26(34)36-5-2)27-23(17-20)30-24(31(27)3)15-19-11-7-6-8-12-19/h6-8,11-12,16-17,21H,4-5,9-10,13-15,18H2,1-3H3,(H,29,33)
InChIKeyFWXFDDKLFHDHAL-UHFFFAOYSA-N
XLogP4.46
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate with MolForge

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Related Compounds

ethyl 4-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperazine-1-carboxylate
CID 42170001
N-[2-benzyl-1-methyl-7-[(2S)-2-pyridin-2-ylpiperidine-1-carbonyl]benzimidazol-5-yl]propanamide
CID 125167750
ethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 42472328
2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide
CID 42164981
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
ethyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-2-yl]acetate
CID 70780559
N-[1-ethyl-7-(2-ethylpiperidine-1-carbonyl)-2-pyridin-3-ylbenzimidazol-5-yl]-2-methoxyacetamide
CID 45175507
ethyl 2-[1-(6-methoxy-1-methylindole-2-carbonyl)piperidin-2-yl]acetate
CID 70733882
ethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate
CID 42594899
benzyl 2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-[2-[(2S)-1-acetylpyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetyl]pyrrolidin-2-yl]acetate
CID 100993644
ethyl 2-[1-(8-fluoroquinoline-2-carbonyl)piperidin-2-yl]acetate
CID 70729052
N-[2-cyclobutyl-1-methyl-7-[2-(1-methylimidazol-2-yl)piperidine-1-carbonyl]benzimidazol-5-yl]-2-methoxyacetamide
CID 45225986

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate (CID 45235075) is ethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate is CCOC(=O)CC1CCCCN1C(=O)c1cc(NC(=O)CC)cc2nc(Cc3ccccc3)n(C)c12.
What is the InChIKey of ethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate?
The InChIKey is FWXFDDKLFHDHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-4-25(33)29-20-16-22(28(35)32-14-10-9-13-21(32)18-26(34)36-5-2)27-23(17-20)30-24(31(27)3)15-19-11-7-6-8-12-19/h6-8,11-12,16-17,21H,4-5,9-10,13-15,18H2,1-3H3,(H,29,33).
What are the key properties of ethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate?
ethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate has a molecular weight of 490.60 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate is sourced from PubChem (CID 45235075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).