4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride

C16H24ClN3O4 — CID 165428987

IUPAC4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride
SMILESCl.Cn1c(CCCC(=O)O)nc2ccc(N(CCO)CCO)cc21
InChIInChI=1S/C16H23N3O4.ClH/c1-18-14-11-12(19(7-9-20)8-10-21)5-6-13(14)17-15(18)3-2-4-16(22)23;/h5-6,11,20-21H,2-4,7-10H2,1H3,(H,22,23);1H
InChIKeyKEQGUOGXQOWHPZ-UHFFFAOYSA-N
MW357.84 g/mol
LogP1.19
Rot. Bonds9

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

4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride (PubChem CID 165428987) has the molecular formula C16H24ClN3O4 and a molecular weight of 357.84 g/mol. Its IUPAC name is 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride
PubChem CID165428987
Molecular FormulaC16H24ClN3O4
Molecular Weight357.84 g/mol
Exact Mass357.15
IUPAC Name4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride
SMILESCl.Cn1c(CCCC(=O)O)nc2ccc(N(CCO)CCO)cc21
InChIInChI=1S/C16H23N3O4.ClH/c1-18-14-11-12(19(7-9-20)8-10-21)5-6-13(14)17-15(18)3-2-4-16(22)23;/h5-6,11,20-21H,2-4,7-10H2,1H3,(H,22,23);1H
InChIKeyKEQGUOGXQOWHPZ-UHFFFAOYSA-N
XLogP1.19
TPSA98.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 72943573
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
4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid
CID 130284945
4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-4-hydroxybutanoic acid
CID 118753494
amino 4-[6-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 118182473
4-(1-methylbenzimidazol-2-yl)butanoic acid;hydrochloride
CID 71828515
4-[6-[2-(2-acetamido-2-carboxyethyl)sulfanylethyl-(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 118753444
deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 25207801
4-(5-fluoro-1-methylbenzimidazol-2-yl)butanoic acid
CID 54920192
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide
CID 144625916
4-[1-methyl-6-(2-oxoethylamino)benzimidazol-2-yl]butanoic acid
CID 118753441
4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 75212896

Frequently Asked Questions

What is the IUPAC name of 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride?
The IUPAC name of 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride (CID 165428987) is 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride.
What is the SMILES notation for 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride?
The canonical SMILES for 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride is Cl.Cn1c(CCCC(=O)O)nc2ccc(N(CCO)CCO)cc21.
What is the InChIKey of 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride?
The InChIKey is KEQGUOGXQOWHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4.ClH/c1-18-14-11-12(19(7-9-20)8-10-21)5-6-13(14)17-15(18)3-2-4-16(22)23;/h5-6,11,20-21H,2-4,7-10H2,1H3,(H,22,23);1H.
What are the key properties of 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride?
4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride has a molecular weight of 357.84 g/mol, XLogP of 1.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 165428987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).