4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid

C16H23N3O5 — CID 118753494

IUPAC4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid
SMILESCn1c(C(O)CCC(=O)O)nc2ccc(N(CCO)CCO)cc21
InChIInChI=1S/C16H23N3O5/c1-18-13-10-11(19(6-8-20)7-9-21)2-3-12(13)17-16(18)14(22)4-5-15(23)24/h2-3,10,14,20-22H,4-9H2,1H3,(H,23,24)
InChIKeyKPITXRQTULSFGL-UHFFFAOYSA-N
MW337.38 g/mol
LogP0.26
Rot. Bonds9

About 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid

4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid (PubChem CID 118753494) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid
PubChem CID118753494
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid
SMILESCn1c(C(O)CCC(=O)O)nc2ccc(N(CCO)CCO)cc21
InChIInChI=1S/C16H23N3O5/c1-18-13-10-11(19(6-8-20)7-9-21)2-3-12(13)17-16(18)14(22)4-5-15(23)24/h2-3,10,14,20-22H,4-9H2,1H3,(H,23,24)
InChIKeyKPITXRQTULSFGL-UHFFFAOYSA-N
XLogP0.26
TPSA119.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride
CID 165428987
ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 72943573
3-amino-1-(6-fluoro-1-methylbenzimidazol-2-yl)propan-1-ol
CID 107835425
4-[5-[2-[4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoyloxy]ethyl-(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 71260312
2-(1,6-dimethylbenzimidazol-2-yl)propanoic acid
CID 83849281
3-[methyl-[1-(1-methylbenzimidazol-2-yl)ethyl]amino]propanoic acid
CID 65063064
4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid
CID 130284945
1-(1-methylbenzimidazol-2-yl)butan-1-ol
CID 17027803
4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 118753444
amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 118182473
4-hydroxy-4-(1-methylbenzimidazol-5-yl)butanoic acid
CID 82347089
ethyl 4-hydroxy-4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate
CID 141237772

Frequently Asked Questions

What is the IUPAC name of 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid?
The IUPAC name of 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid (CID 118753494) is 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid is Cn1c(C(O)CCC(=O)O)nc2ccc(N(CCO)CCO)cc21.
What is the InChIKey of 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid?
The InChIKey is KPITXRQTULSFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-18-13-10-11(19(6-8-20)7-9-21)2-3-12(13)17-16(18)14(22)4-5-15(23)24/h2-3,10,14,20-22H,4-9H2,1H3,(H,23,24).
What are the key properties of 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid?
4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid has a molecular weight of 337.38 g/mol, XLogP of 0.26, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid is sourced from PubChem (CID 118753494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).