2-[2-[[carboxymethyl(methyl)amino]methyl]-5-methylbenzimidazol-1-yl]acetic acid

C14H17N3O4 — CID 82310904

IUPAC2-[2-[[carboxymethyl(methyl)amino]methyl]-5-methylbenzimidazol-1-yl]acetic acid
SMILESCc1ccc2c(c1)nc(CN(C)CC(=O)O)n2CC(=O)O
InChIInChI=1S/C14H17N3O4/c1-9-3-4-11-10(5-9)15-12(17(11)8-14(20)21)6-16(2)7-13(18)19/h3-5H,6-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeySBHDCBNSCMSISE-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.95
Rot. Bonds6

About 2-[2-[[carboxymethyl(methyl)amino]methyl]-5-methylbenzimidazol-1-yl]acetic acid

2-[2-[[carboxymethyl(methyl)amino]methyl]-5-methylbenzimidazol-1-yl]acetic acid (PubChem CID 82310904) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[2-[[carboxymethyl(methyl)amino]methyl]-5-methylbenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[carboxymethyl(methyl)amino]methyl]-5-methylbenzimidazol-1-yl]acetic acid
PubChem CID82310904
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-[2-[[carboxymethyl(methyl)amino]methyl]-5-methylbenzimidazol-1-yl]acetic acid
SMILESCc1ccc2c(c1)nc(CN(C)CC(=O)O)n2CC(=O)O
InChIInChI=1S/C14H17N3O4/c1-9-3-4-11-10(5-9)15-12(17(11)8-14(20)21)6-16(2)7-13(18)19/h3-5H,6-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeySBHDCBNSCMSISE-UHFFFAOYSA-N
XLogP0.95
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-ethyl-5-methylbenzimidazol-1-yl)acetic acid
CID 84786090
2-[2-[[butyl(methyl)amino]methyl]-5-fluorobenzimidazol-1-yl]acetic acid
CID 82310896
2-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]acetic acid
CID 55159468
2-[(5-chloro-1-methylbenzimidazol-2-yl)methyl-methylamino]acetic acid
CID 119906378
3-[2-[[butyl(methyl)amino]methyl]-5-methylbenzimidazol-1-yl]propan-1-ol
CID 82311836
2-[(2-chloro-7-methylquinolin-3-yl)methyl-methylamino]acetic acid
CID 43442466
[1-[2-(dimethylamino)ethyl]-5-methylbenzimidazol-2-yl]methanol
CID 82333285
4-(1-ethyl-5-methylbenzimidazol-2-yl)butanoic acid
CID 60784508
2-[5-methyl-2-(1-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetic acid
CID 82310922
2-(2,6-dimethylbenzimidazol-1-yl)acetic acid
CID 84777822
2-[2-(diethylaminomethyl)-5-methylbenzimidazol-1-yl]ethanol
CID 82311668
2-[2-[(dimethylamino)methyl]-5-methylbenzimidazol-1-yl]butanoic acid
CID 82311003

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[carboxymethyl(methyl)amino]methyl]-5-methylbenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[carboxymethyl(methyl)amino]methyl]-5-methylbenzimidazol-1-yl]acetic acid (CID 82310904) is 2-[2-[[carboxymethyl(methyl)amino]methyl]-5-methylbenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[carboxymethyl(methyl)amino]methyl]-5-methylbenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[carboxymethyl(methyl)amino]methyl]-5-methylbenzimidazol-1-yl]acetic acid is Cc1ccc2c(c1)nc(CN(C)CC(=O)O)n2CC(=O)O.
What is the InChIKey of 2-[2-[[carboxymethyl(methyl)amino]methyl]-5-methylbenzimidazol-1-yl]acetic acid?
The InChIKey is SBHDCBNSCMSISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9-3-4-11-10(5-9)15-12(17(11)8-14(20)21)6-16(2)7-13(18)19/h3-5H,6-8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-[[carboxymethyl(methyl)amino]methyl]-5-methylbenzimidazol-1-yl]acetic acid?
2-[2-[[carboxymethyl(methyl)amino]methyl]-5-methylbenzimidazol-1-yl]acetic acid has a molecular weight of 291.31 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[carboxymethyl(methyl)amino]methyl]-5-methylbenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 82310904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).