ethyl 2-[[3-(1H-benzimidazol-2-yl)propanoyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]cyclopropane-1-carboxylate

C25H27N3O5 — CID 42794153

IUPACethyl 2-[[3-(1H-benzimidazol-2-yl)propanoyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1CN(Cc1ccc2c(c1)OCO2)C(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C25H27N3O5/c1-2-31-25(30)18-12-17(18)14-28(13-16-7-8-21-22(11-16)33-15-32-21)24(29)10-9-23-26-19-5-3-4-6-20(19)27-23/h3-8,11,17-18H,2,9-10,12-15H2,1H3,(H,26,27)
InChIKeyPVLZJJLXCJKZNE-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.45
Rot. Bonds9

About ethyl 2-[[3-(1H-benzimidazol-2-yl)propanoyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]cyclopropane-1-carboxylate

ethyl 2-[[3-(1H-benzimidazol-2-yl)propanoyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]cyclopropane-1-carboxylate (PubChem CID 42794153) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 2-[[3-(1H-benzimidazol-2-yl)propanoyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(1H-benzimidazol-2-yl)propanoyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]cyclopropane-1-carboxylate
PubChem CID42794153
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Nameethyl 2-[[3-(1H-benzimidazol-2-yl)propanoyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1CN(Cc1ccc2c(c1)OCO2)C(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C25H27N3O5/c1-2-31-25(30)18-12-17(18)14-28(13-16-7-8-21-22(11-16)33-15-32-21)24(29)10-9-23-26-19-5-3-4-6-20(19)27-23/h3-8,11,17-18H,2,9-10,12-15H2,1H3,(H,26,27)
InChIKeyPVLZJJLXCJKZNE-UHFFFAOYSA-N
XLogP3.45
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[3-(1H-benzimidazol-2-yl)propanoyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 42794151
3-(1H-benzimidazol-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
CID 46999216
3-(1H-benzimidazol-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpropanamide
CID 17470683
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135711264
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(furan-2-yl)propanamide
CID 78801443
3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide
CID 5412877
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111380048
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135417635
3-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxyethyl)propanamide;hydrochloride
CID 120610684
ethyl (3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidine-3-carboxylate
CID 40512693
ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate
CID 43042112
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(1H-benzimidazol-2-yl)propanoyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[[3-(1H-benzimidazol-2-yl)propanoyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]cyclopropane-1-carboxylate (CID 42794153) is ethyl 2-[[3-(1H-benzimidazol-2-yl)propanoyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(1H-benzimidazol-2-yl)propanoyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[[3-(1H-benzimidazol-2-yl)propanoyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1CN(Cc1ccc2c(c1)OCO2)C(=O)CCc1nc2ccccc2[nH]1.
What is the InChIKey of ethyl 2-[[3-(1H-benzimidazol-2-yl)propanoyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]cyclopropane-1-carboxylate?
The InChIKey is PVLZJJLXCJKZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-2-31-25(30)18-12-17(18)14-28(13-16-7-8-21-22(11-16)33-15-32-21)24(29)10-9-23-26-19-5-3-4-6-20(19)27-23/h3-8,11,17-18H,2,9-10,12-15H2,1H3,(H,26,27).
What are the key properties of ethyl 2-[[3-(1H-benzimidazol-2-yl)propanoyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]cyclopropane-1-carboxylate?
ethyl 2-[[3-(1H-benzimidazol-2-yl)propanoyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]cyclopropane-1-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(1H-benzimidazol-2-yl)propanoyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 42794153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).