benzyl 2-[4-[2-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl-methylamino]acetyl]phenoxy]acetate

C34H31N5O4 — CID 54135925

IUPACbenzyl 2-[4-[2-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl-methylamino]acetyl]phenoxy]acetate
SMILESCN(CC(=O)c1ccc(OCC(=O)OCc2ccccc2)cc1)Cc1nc2ccccc2n1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C34H31N5O4/c1-38(19-31(40)25-15-17-26(18-16-25)42-23-34(41)43-22-24-9-3-2-4-10-24)21-33-37-29-13-7-8-14-30(29)39(33)20-32-35-27-11-5-6-12-28(27)36-32/h2-18H,19-23H2,1H3,(H,35,36)
InChIKeyNXROOPHRBFFJAL-UHFFFAOYSA-N
MW573.65 g/mol
LogP5.40
Rot. Bonds12

About benzyl 2-[4-[2-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl-methylamino]acetyl]phenoxy]acetate

benzyl 2-[4-[2-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl-methylamino]acetyl]phenoxy]acetate (PubChem CID 54135925) has the molecular formula C34H31N5O4 and a molecular weight of 573.65 g/mol. Its IUPAC name is benzyl 2-[4-[2-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl-methylamino]acetyl]phenoxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[2-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl-methylamino]acetyl]phenoxy]acetate
PubChem CID54135925
Molecular FormulaC34H31N5O4
Molecular Weight573.65 g/mol
Exact Mass573.24
IUPAC Namebenzyl 2-[4-[2-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl-methylamino]acetyl]phenoxy]acetate
SMILESCN(CC(=O)c1ccc(OCC(=O)OCc2ccccc2)cc1)Cc1nc2ccccc2n1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C34H31N5O4/c1-38(19-31(40)25-15-17-26(18-16-25)42-23-34(41)43-22-24-9-3-2-4-10-24)21-33-37-29-13-7-8-14-30(29)39(33)20-32-35-27-11-5-6-12-28(27)36-32/h2-18H,19-23H2,1H3,(H,35,36)
InChIKeyNXROOPHRBFFJAL-UHFFFAOYSA-N
XLogP5.40
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 2-[4-[2-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl-methylamino]acetyl]phenoxy]acetate with MolForge

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Related Compounds

1-(1H-benzimidazol-2-ylmethyl)-2-(methoxymethyl)benzimidazole
CID 50878272
benzyl 2-[4-(2-aminoacetyl)phenoxy]acetate
CID 67246007
benzyl 2-(4-benzoylphenoxy)acetate
CID 7839644
4-(1H-benzimidazol-2-ylmethoxy)benzamide
CID 142600756
ethyl 4-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethoxy]benzoate
CID 21008849
1H-benzimidazol-2-yl-(4-phenylmethoxyphenyl)methanone
CID 13162273
4-[[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]methoxy]benzoic acid
CID 142221139
[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl 1-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidine-3-carboxylate
CID 10168432
N-[(1-benzylbenzimidazol-2-yl)methyl]-2-phenoxyacetamide
CID 993353
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
1-(1H-benzimidazol-2-ylmethyl)-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 22181904
1H-benzimidazol-2-ylmethyl propanoate
CID 20738516

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[2-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl-methylamino]acetyl]phenoxy]acetate?
The IUPAC name of benzyl 2-[4-[2-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl-methylamino]acetyl]phenoxy]acetate (CID 54135925) is benzyl 2-[4-[2-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl-methylamino]acetyl]phenoxy]acetate.
What is the SMILES notation for benzyl 2-[4-[2-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl-methylamino]acetyl]phenoxy]acetate?
The canonical SMILES for benzyl 2-[4-[2-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl-methylamino]acetyl]phenoxy]acetate is CN(CC(=O)c1ccc(OCC(=O)OCc2ccccc2)cc1)Cc1nc2ccccc2n1Cc1nc2ccccc2[nH]1.
What is the InChIKey of benzyl 2-[4-[2-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl-methylamino]acetyl]phenoxy]acetate?
The InChIKey is NXROOPHRBFFJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O4/c1-38(19-31(40)25-15-17-26(18-16-25)42-23-34(41)43-22-24-9-3-2-4-10-24)21-33-37-29-13-7-8-14-30(29)39(33)20-32-35-27-11-5-6-12-28(27)36-32/h2-18H,19-23H2,1H3,(H,35,36).
What are the key properties of benzyl 2-[4-[2-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl-methylamino]acetyl]phenoxy]acetate?
benzyl 2-[4-[2-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl-methylamino]acetyl]phenoxy]acetate has a molecular weight of 573.65 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[2-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl-methylamino]acetyl]phenoxy]acetate is sourced from PubChem (CID 54135925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).