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

C26H31N5O4 — CID 42170001

IUPACethyl 4-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(NC(=O)CC)cc3nc(Cc4ccccc4)n(C)c23)CC1
InChIInChI=1S/C26H31N5O4/c1-4-23(32)27-19-16-20(25(33)30-11-13-31(14-12-30)26(34)35-5-2)24-21(17-19)28-22(29(24)3)15-18-9-7-6-8-10-18/h6-10,16-17H,4-5,11-15H2,1-3H3,(H,27,32)
InChIKeyAEUZVHKHAOBCED-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.43
Rot. Bonds6

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

ethyl 4-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 42170001) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is ethyl 4-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID42170001
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Nameethyl 4-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(NC(=O)CC)cc3nc(Cc4ccccc4)n(C)c23)CC1
InChIInChI=1S/C26H31N5O4/c1-4-23(32)27-19-16-20(25(33)30-11-13-31(14-12-30)26(34)35-5-2)24-21(17-19)28-22(29(24)3)15-18-9-7-6-8-10-18/h6-10,16-17H,4-5,11-15H2,1-3H3,(H,27,32)
InChIKeyAEUZVHKHAOBCED-UHFFFAOYSA-N
XLogP3.43
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 42472328
ethyl 2-[1-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperidin-2-yl]acetate
CID 45235075
N-[2-benzyl-1-methyl-7-[(2S)-2-pyridin-2-ylpiperidine-1-carbonyl]benzimidazol-5-yl]propanamide
CID 125167750
N-[1-benzyl-7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-methylbenzimidazol-5-yl]acetamide
CID 42164622
ethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate
CID 17119641
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CID 25344409
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 4-[6-(phenylcarbamoyl)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109098907
ethyl 4-[6-(benzylamino)-2-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109368258
ethyl 4-(6-anilino-2-methylpyrimidine-4-carbonyl)piperazine-1-carboxylate
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CID 35508684

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperazine-1-carboxylate (CID 42170001) is ethyl 4-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=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]piperazine-1-carboxylate?
The InChIKey is AEUZVHKHAOBCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-4-23(32)27-19-16-20(25(33)30-11-13-31(14-12-30)26(34)35-5-2)24-21(17-19)28-22(29(24)3)15-18-9-7-6-8-10-18/h6-10,16-17H,4-5,11-15H2,1-3H3,(H,27,32).
What are the key properties of ethyl 4-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-benzyl-3-methyl-6-(propanoylamino)benzimidazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 477.57 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 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]piperazine-1-carboxylate is sourced from PubChem (CID 42170001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).