1-ethyl-2-[[5-methyl-2-(2-methylphenyl)morpholin-4-yl]methyl]benzimidazole-5-carboxylic acid

C23H27N3O3 — CID 167834835

IUPAC1-ethyl-2-[[5-methyl-2-(2-methylphenyl)morpholin-4-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CN2CC(c3ccccc3C)OCC2C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C23H27N3O3/c1-4-26-20-10-9-17(23(27)28)11-19(20)24-22(26)13-25-12-21(29-14-16(25)3)18-8-6-5-7-15(18)2/h5-11,16,21H,4,12-14H2,1-3H3,(H,27,28)
InChIKeyPLYNFAWOZWEMPM-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.02
Rot. Bonds5

About 1-ethyl-2-[[5-methyl-2-(2-methylphenyl)morpholin-4-yl]methyl]benzimidazole-5-carboxylic acid

1-ethyl-2-[[5-methyl-2-(2-methylphenyl)morpholin-4-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 167834835) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-ethyl-2-[[5-methyl-2-(2-methylphenyl)morpholin-4-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-[[5-methyl-2-(2-methylphenyl)morpholin-4-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID167834835
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name1-ethyl-2-[[5-methyl-2-(2-methylphenyl)morpholin-4-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CN2CC(c3ccccc3C)OCC2C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C23H27N3O3/c1-4-26-20-10-9-17(23(27)28)11-19(20)24-22(26)13-25-12-21(29-14-16(25)3)18-8-6-5-7-15(18)2/h5-11,16,21H,4,12-14H2,1-3H3,(H,27,28)
InChIKeyPLYNFAWOZWEMPM-UHFFFAOYSA-N
XLogP4.02
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-benzylpiperidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid
CID 154796933
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid
CID 138003594
1-ethyl-2-[[2-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 167828749
2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid
CID 100586866
1-ethyl-2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 167791302
2-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]-1-ethylbenzimidazole-5-carboxylic acid
CID 154798112
1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid
CID 4962182
1-ethyl-2-[[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 138045802
1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
CID 2100918
1-ethyl-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 138045779
(2S)-2-amino-1-[(2S,5S)-5-methyl-2-(2-methylphenyl)morpholin-4-yl]pentan-1-one
CID 124682932
2-[[2-(2,5-difluorophenyl)imidazol-1-yl]methyl]-1-ethylbenzimidazole-5-carboxylic acid
CID 22380327

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[5-methyl-2-(2-methylphenyl)morpholin-4-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2-[[5-methyl-2-(2-methylphenyl)morpholin-4-yl]methyl]benzimidazole-5-carboxylic acid (CID 167834835) is 1-ethyl-2-[[5-methyl-2-(2-methylphenyl)morpholin-4-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-[[5-methyl-2-(2-methylphenyl)morpholin-4-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2-[[5-methyl-2-(2-methylphenyl)morpholin-4-yl]methyl]benzimidazole-5-carboxylic acid is CCn1c(CN2CC(c3ccccc3C)OCC2C)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-ethyl-2-[[5-methyl-2-(2-methylphenyl)morpholin-4-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is PLYNFAWOZWEMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-26-20-10-9-17(23(27)28)11-19(20)24-22(26)13-25-12-21(29-14-16(25)3)18-8-6-5-7-15(18)2/h5-11,16,21H,4,12-14H2,1-3H3,(H,27,28).
What are the key properties of 1-ethyl-2-[[5-methyl-2-(2-methylphenyl)morpholin-4-yl]methyl]benzimidazole-5-carboxylic acid?
1-ethyl-2-[[5-methyl-2-(2-methylphenyl)morpholin-4-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 393.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[5-methyl-2-(2-methylphenyl)morpholin-4-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167834835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).