ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate

C18H27N3O4 — CID 72943573

IUPACethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
SMILESCCOC(=O)CCCc1nc2ccc(N(CCO)CCO)cc2n1C
InChIInChI=1S/C18H27N3O4/c1-3-25-18(24)6-4-5-17-19-15-8-7-14(13-16(15)20(17)2)21(9-11-22)10-12-23/h7-8,13,22-23H,3-6,9-12H2,1-2H3
InChIKeyZKWMXKWNARMWIX-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.25
Rot. Bonds10

About ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate

ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate (PubChem CID 72943573) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
PubChem CID72943573
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nameethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
SMILESCCOC(=O)CCCc1nc2ccc(N(CCO)CCO)cc2n1C
InChIInChI=1S/C18H27N3O4/c1-3-25-18(24)6-4-5-17-19-15-8-7-14(13-16(15)20(17)2)21(9-11-22)10-12-23/h7-8,13,22-23H,3-6,9-12H2,1-2H3
InChIKeyZKWMXKWNARMWIX-UHFFFAOYSA-N
XLogP1.25
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The IUPAC name of ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate (CID 72943573) is ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The canonical SMILES for ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate is CCOC(=O)CCCc1nc2ccc(N(CCO)CCO)cc2n1C.
What is the InChIKey of ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
The InChIKey is ZKWMXKWNARMWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-3-25-18(24)6-4-5-17-19-15-8-7-14(13-16(15)20(17)2)21(9-11-22)10-12-23/h7-8,13,22-23H,3-6,9-12H2,1-2H3.
What are the key properties of ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate?
ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate has a molecular weight of 349.43 g/mol, XLogP of 1.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate is sourced from PubChem (CID 72943573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).