1-methyl-2-[4-[(1S)-1-morpholin-4-ylethyl]phenyl]benzimidazole-5-carboxylic acid

C21H23N3O3 — CID 125446663

IUPAC1-methyl-2-[4-[(1S)-1-morpholin-4-ylethyl]phenyl]benzimidazole-5-carboxylic acid
SMILESC[C@@H](c1ccc(-c2nc3cc(C(=O)O)ccc3n2C)cc1)N1CCOCC1
InChIInChI=1S/C21H23N3O3/c1-14(24-9-11-27-12-10-24)15-3-5-16(6-4-15)20-22-18-13-17(21(25)26)7-8-19(18)23(20)2/h3-8,13-14H,9-12H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyMKHTUAKWYJDQDH-AWEZNQCLSA-N
MW365.43 g/mol
LogP3.33
Rot. Bonds4

About 1-methyl-2-[4-[(1S)-1-morpholin-4-ylethyl]phenyl]benzimidazole-5-carboxylic acid

1-methyl-2-[4-[(1S)-1-morpholin-4-ylethyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 125446663) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-methyl-2-[4-[(1S)-1-morpholin-4-ylethyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[4-[(1S)-1-morpholin-4-ylethyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID125446663
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-methyl-2-[4-[(1S)-1-morpholin-4-ylethyl]phenyl]benzimidazole-5-carboxylic acid
SMILESC[C@@H](c1ccc(-c2nc3cc(C(=O)O)ccc3n2C)cc1)N1CCOCC1
InChIInChI=1S/C21H23N3O3/c1-14(24-9-11-27-12-10-24)15-3-5-16(6-4-15)20-22-18-13-17(21(25)26)7-8-19(18)23(20)2/h3-8,13-14H,9-12H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyMKHTUAKWYJDQDH-AWEZNQCLSA-N
XLogP3.33
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 63893020
1-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967724
4-[(1R)-1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]morpholine
CID 125442567
6-[4-(1-morpholin-4-ylethyl)phenyl]pyridazine-3-carboxylic acid
CID 122563480
2-(2,4-dibromophenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 107939577
(2R)-1-(1-methyl-2-morpholin-4-ylbenzimidazole-5-carbonyl)azetidine-2-carboxylic acid
CID 97275213
2-(2-bromo-3-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 107983033
4-[(1S)-1-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]ethyl]morpholine
CID 126434299
2-(1,5-dimethylpyrazol-4-yl)-1-methylbenzimidazole-5-carboxylic acid
CID 63892639
1-methyl-2-pyridin-2-ylbenzimidazole-5-carboxylic acid
CID 63892433
2-[ethyl(2-morpholin-4-ylethyl)amino]-1-methylbenzimidazole-5-carboxylic acid
CID 134701689
2-(5-chloro-2-methylphenyl)-1-methylbenzimidazole-5-carboxylic acid
CID 82871862

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-[(1S)-1-morpholin-4-ylethyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-methyl-2-[4-[(1S)-1-morpholin-4-ylethyl]phenyl]benzimidazole-5-carboxylic acid (CID 125446663) is 1-methyl-2-[4-[(1S)-1-morpholin-4-ylethyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[4-[(1S)-1-morpholin-4-ylethyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-2-[4-[(1S)-1-morpholin-4-ylethyl]phenyl]benzimidazole-5-carboxylic acid is C[C@@H](c1ccc(-c2nc3cc(C(=O)O)ccc3n2C)cc1)N1CCOCC1.
What is the InChIKey of 1-methyl-2-[4-[(1S)-1-morpholin-4-ylethyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is MKHTUAKWYJDQDH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14(24-9-11-27-12-10-24)15-3-5-16(6-4-15)20-22-18-13-17(21(25)26)7-8-19(18)23(20)2/h3-8,13-14H,9-12H2,1-2H3,(H,25,26)/t14-/m0/s1.
What are the key properties of 1-methyl-2-[4-[(1S)-1-morpholin-4-ylethyl]phenyl]benzimidazole-5-carboxylic acid?
1-methyl-2-[4-[(1S)-1-morpholin-4-ylethyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[4-[(1S)-1-morpholin-4-ylethyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 125446663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).