ethyl 3-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate

C22H26N4O5 — CID 19734400

IUPACethyl 3-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1ccc(Cn2c(NC3CCN(C(=O)OCC)C3)nc3ccccc32)o1
InChIInChI=1S/C22H26N4O5/c1-3-29-20(27)19-10-9-16(31-19)14-26-18-8-6-5-7-17(18)24-21(26)23-15-11-12-25(13-15)22(28)30-4-2/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,24)
InChIKeyWZWPEVHNLYRTPE-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.50
Rot. Bonds7

About ethyl 3-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate

ethyl 3-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 19734400) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is ethyl 3-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID19734400
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Nameethyl 3-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1ccc(Cn2c(NC3CCN(C(=O)OCC)C3)nc3ccccc32)o1
InChIInChI=1S/C22H26N4O5/c1-3-29-20(27)19-10-9-16(31-19)14-26-18-8-6-5-7-17(18)24-21(26)23-15-11-12-25(13-15)22(28)30-4-2/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,24)
InChIKeyWZWPEVHNLYRTPE-UHFFFAOYSA-N
XLogP3.50
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 22009363
bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate
CID 70358450
tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 71634452
tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate
CID 71629675
tert-butyl (3S)-3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171751
tert-butyl (3S)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171747
tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171748
bis(2-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]azepan-1-yl]ethanol);oxalic acid
CID 67895703
ethyl 2-[(1-benzylbenzimidazol-2-yl)amino]azepane-1-carboxylate
CID 67895902
5-[[2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]furan-3-carboxylic acid
CID 67885256
ethyl N-[2-[3-[[1-(1,3-thiazol-4-ylmethyl)benzimidazol-2-yl]amino]pyrrolidin-1-yl]ethyl]carbamate
CID 54560820
ethyl 4-[(4-oxo-3,1-benzoxazin-2-yl)amino]piperidine-1-carboxylate
CID 72702552

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate (CID 19734400) is ethyl 3-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate is CCOC(=O)c1ccc(Cn2c(NC3CCN(C(=O)OCC)C3)nc3ccccc32)o1.
What is the InChIKey of ethyl 3-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is WZWPEVHNLYRTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-3-29-20(27)19-10-9-16(31-19)14-26-18-8-6-5-7-17(18)24-21(26)23-15-11-12-25(13-15)22(28)30-4-2/h5-10,15H,3-4,11-14H2,1-2H3,(H,23,24).
What are the key properties of ethyl 3-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate?
ethyl 3-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 19734400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).