propan-2-yl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate

C22H25N3O5 — CID 17008515

IUPACpropan-2-yl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate
SMILESCOc1ccc(C(=O)NCc2nc3ccccc3n2CC(=O)OC(C)C)cc1OC
InChIInChI=1S/C22H25N3O5/c1-14(2)30-21(26)13-25-17-8-6-5-7-16(17)24-20(25)12-23-22(27)15-9-10-18(28-3)19(11-15)29-4/h5-11,14H,12-13H2,1-4H3,(H,23,27)
InChIKeyQQIBKPVSNQMELF-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.94
Rot. Bonds8

About propan-2-yl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate

propan-2-yl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate (PubChem CID 17008515) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is propan-2-yl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate
PubChem CID17008515
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Namepropan-2-yl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate
SMILESCOc1ccc(C(=O)NCc2nc3ccccc3n2CC(=O)OC(C)C)cc1OC
InChIInChI=1S/C22H25N3O5/c1-14(2)30-21(26)13-25-17-8-6-5-7-16(17)24-20(25)12-23-22(27)15-9-10-18(28-3)19(11-15)29-4/h5-11,14H,12-13H2,1-4H3,(H,23,27)
InChIKeyQQIBKPVSNQMELF-UHFFFAOYSA-N
XLogP2.94
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate
CID 17008513
3,4-dimethoxy-N-[(1-phenacylbenzimidazol-2-yl)methyl]benzamide
CID 17008517
propan-2-yl 2-[2-[[(4-chlorobenzoyl)amino]methyl]benzimidazol-1-yl]acetate
CID 17009130
propan-2-yl 2-[2-[(pyridine-3-carbonylamino)methyl]benzimidazol-1-yl]acetate
CID 16964057
N-[[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide
CID 17008426
N-[[1-(2-cyclohexylethyl)benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide
CID 17008409
3,4-dimethoxy-N-[[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17008425
3,4-dimethoxy-N-[3-[1-(2-methylpropyl)benzimidazol-2-yl]propyl]benzamide
CID 7080090
N-[3-[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
CID 16983903
N-[[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide
CID 17008460
ethyl 2-[2-[[(4-methoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate
CID 17008827
N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 3237594

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate (CID 17008515) is propan-2-yl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate is COc1ccc(C(=O)NCc2nc3ccccc3n2CC(=O)OC(C)C)cc1OC.
What is the InChIKey of propan-2-yl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate?
The InChIKey is QQIBKPVSNQMELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-14(2)30-21(26)13-25-17-8-6-5-7-16(17)24-20(25)12-23-22(27)15-9-10-18(28-3)19(11-15)29-4/h5-11,14H,12-13H2,1-4H3,(H,23,27).
What are the key properties of propan-2-yl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate?
propan-2-yl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate has a molecular weight of 411.46 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-[[(3,4-dimethoxybenzoyl)amino]methyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 17008515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).