methyl 2-[4-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]-2,6-dimethylphenoxy]acetate

C23H29N3O3 — CID 119112027

IUPACmethyl 2-[4-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]-2,6-dimethylphenoxy]acetate
SMILESCCn1c(C(C)NCc2cc(C)c(OCC(=O)OC)c(C)c2)nc2ccccc21
InChIInChI=1S/C23H29N3O3/c1-6-26-20-10-8-7-9-19(20)25-23(26)17(4)24-13-18-11-15(2)22(16(3)12-18)29-14-21(27)28-5/h7-12,17,24H,6,13-14H2,1-5H3
InChIKeyBTTSOPDXKFBSJX-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.08
Rot. Bonds8

About methyl 2-[4-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]-2,6-dimethylphenoxy]acetate

methyl 2-[4-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]-2,6-dimethylphenoxy]acetate (PubChem CID 119112027) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 2-[4-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]-2,6-dimethylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]-2,6-dimethylphenoxy]acetate
PubChem CID119112027
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namemethyl 2-[4-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]-2,6-dimethylphenoxy]acetate
SMILESCCn1c(C(C)NCc2cc(C)c(OCC(=O)OC)c(C)c2)nc2ccccc21
InChIInChI=1S/C23H29N3O3/c1-6-26-20-10-8-7-9-19(20)25-23(26)17(4)24-13-18-11-15(2)22(16(3)12-18)29-14-21(27)28-5/h7-12,17,24H,6,13-14H2,1-5H3
InChIKeyBTTSOPDXKFBSJX-UHFFFAOYSA-N
XLogP4.08
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]benzamide
CID 119112037
4-bromo-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-3,5-dimethoxybenzamide
CID 60597747
N-[(1R)-1-(1-ethylbenzimidazol-2-yl)ethyl]-3-(methoxymethyl)benzamide
CID 95233946
2-ethyl-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]butanamide
CID 16968998
1-(1-ethylbenzimidazol-2-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 119112036
3-acetamido-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-4-methylbenzamide
CID 86858408
4-chloro-N-[(1S)-1-(1-ethylbenzimidazol-2-yl)ethyl]benzamide
CID 751147
3-amino-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-3-phenylpropanamide;dihydrochloride
CID 119953447
methyl 2-[2-[1-[(3-methylbenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 16967151
N-[1-(1-ethylbenzimidazol-2-yl)ethyl]pentanamide
CID 60597479
N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 119866240
N-[(1S)-1-(1-ethylbenzimidazol-2-yl)ethyl]thiophene-2-carboxamide
CID 7025686

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]-2,6-dimethylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]-2,6-dimethylphenoxy]acetate (CID 119112027) is methyl 2-[4-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]-2,6-dimethylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]-2,6-dimethylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]-2,6-dimethylphenoxy]acetate is CCn1c(C(C)NCc2cc(C)c(OCC(=O)OC)c(C)c2)nc2ccccc21.
What is the InChIKey of methyl 2-[4-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]-2,6-dimethylphenoxy]acetate?
The InChIKey is BTTSOPDXKFBSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-6-26-20-10-8-7-9-19(20)25-23(26)17(4)24-13-18-11-15(2)22(16(3)12-18)29-14-21(27)28-5/h7-12,17,24H,6,13-14H2,1-5H3.
What are the key properties of methyl 2-[4-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]-2,6-dimethylphenoxy]acetate?
methyl 2-[4-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]-2,6-dimethylphenoxy]acetate has a molecular weight of 395.50 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[1-(1-ethylbenzimidazol-2-yl)ethylamino]methyl]-2,6-dimethylphenoxy]acetate is sourced from PubChem (CID 119112027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).