ethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate

C27H33N5O4 — CID 42472328

IUPACethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(NC(=O)CC)cc3nc(Cc4ccccc4)n(C)c23)CC1
InChIInChI=1S/C27H33N5O4/c1-4-24(33)28-20-16-21(26(34)29-19-11-13-32(14-12-19)27(35)36-5-2)25-22(17-20)30-23(31(25)3)15-18-9-7-6-8-10-18/h6-10,16-17,19H,4-5,11-15H2,1-3H3,(H,28,33)(H,29,34)
InChIKeyKFHBDXSHGOTMSP-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.86
Rot. Bonds7

About ethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 42472328) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is ethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate
PubChem CID42472328
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Nameethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(NC(=O)CC)cc3nc(Cc4ccccc4)n(C)c23)CC1
InChIInChI=1S/C27H33N5O4/c1-4-24(33)28-20-16-21(26(34)29-19-11-13-32(14-12-19)27(35)36-5-2)25-22(17-20)30-23(31(25)3)15-18-9-7-6-8-10-18/h6-10,16-17,19H,4-5,11-15H2,1-3H3,(H,28,33)(H,29,34)
InChIKeyKFHBDXSHGOTMSP-UHFFFAOYSA-N
XLogP3.86
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperazine-1-carboxylate
CID 42170001
ethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate
CID 45235075
2-benzyl-N-ethyl-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6-(propanoylamino)benzimidazole-4-carboxamide
CID 42164981
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[[2-(3-phenylpropylamino)acetyl]amino]piperidine-1-carboxylate
CID 109003707
ethyl 4-[(1-benzylindole-2-carbonyl)amino]piperidine-1-carboxylate
CID 46491360
ethyl 4-[[2-(benzylamino)-6-methylpyrimidine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109327101
ethyl 4-[[2-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate
CID 110451816
ethyl 4-(1-benzofuran-2-carbonylamino)piperidine-1-carboxylate
CID 31843225
ethyl 4-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]piperidine-1-carboxylate
CID 46636610
ethyl 4-[(4-methylfuro[3,2-c]quinoline-2-carbonyl)amino]piperidine-1-carboxylate
CID 5309684
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate (CID 42472328) is ethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cc(NC(=O)CC)cc3nc(Cc4ccccc4)n(C)c23)CC1.
What is the InChIKey of ethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is KFHBDXSHGOTMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-4-24(33)28-20-16-21(26(34)29-19-11-13-32(14-12-19)27(35)36-5-2)25-22(17-20)30-23(31(25)3)15-18-9-7-6-8-10-18/h6-10,16-17,19H,4-5,11-15H2,1-3H3,(H,28,33)(H,29,34).
What are the key properties of ethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 42472328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).