4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid

C18H27N3O2 — CID 130284945

IUPAC4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid
SMILESCCCN(CCC)c1ccc2c(c1)nc(CCCC(=O)O)n2C
InChIInChI=1S/C18H27N3O2/c1-4-11-21(12-5-2)14-9-10-16-15(13-14)19-17(20(16)3)7-6-8-18(22)23/h9-10,13H,4-8,11-12H2,1-3H3,(H,22,23)
InChIKeyBTJHPFJAHRWJGH-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.61
Rot. Bonds9

About 4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid

4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid (PubChem CID 130284945) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid
PubChem CID130284945
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid
SMILESCCCN(CCC)c1ccc2c(c1)nc(CCCC(=O)O)n2C
InChIInChI=1S/C18H27N3O2/c1-4-11-21(12-5-2)14-9-10-16-15(13-14)19-17(20(16)3)7-6-8-18(22)23/h9-10,13H,4-8,11-12H2,1-3H3,(H,22,23)
InChIKeyBTJHPFJAHRWJGH-UHFFFAOYSA-N
XLogP3.61
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
deuterio 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 25207801
4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride
CID 165428987
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide
CID 144625916
4-(5-fluoro-1-methylbenzimidazol-2-yl)butanoic acid
CID 54920192
4-[5-[bis[2-(2-acetamido-2-carboxyethyl)sulfanylethyl]amino]-1-methylbenzimidazol-2-yl]butanoic acid
CID 75212896
lithium 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 71543132
4-(5-amino-1-methylbenzimidazol-2-yl)butanoic acid
CID 6488083
7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]heptanamide
CID 118075243
4-(1-methylbenzimidazol-2-yl)butanoic acid;hydrochloride
CID 71828515
(2S)-2-amino-6-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]hexanoic acid
CID 175540950
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-(3-oxobutan-2-yl)butanamide
CID 118314753

Frequently Asked Questions

What is the IUPAC name of 4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid (CID 130284945) is 4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid is CCCN(CCC)c1ccc2c(c1)nc(CCCC(=O)O)n2C.
What is the InChIKey of 4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid?
The InChIKey is BTJHPFJAHRWJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-4-11-21(12-5-2)14-9-10-16-15(13-14)19-17(20(16)3)7-6-8-18(22)23/h9-10,13H,4-8,11-12H2,1-3H3,(H,22,23).
What are the key properties of 4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid?
4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid has a molecular weight of 317.43 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid is sourced from PubChem (CID 130284945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).