3-[2-(diethylaminomethyl)-5-methoxybenzimidazol-1-yl]propanenitrile

C16H22N4O — CID 82311542

IUPAC3-[2-(diethylaminomethyl)-5-methoxybenzimidazol-1-yl]propanenitrile
SMILESCCN(CC)Cc1nc2cc(OC)ccc2n1CCC#N
InChIInChI=1S/C16H22N4O/c1-4-19(5-2)12-16-18-14-11-13(21-3)7-8-15(14)20(16)10-6-9-17/h7-8,11H,4-6,10,12H2,1-3H3
InChIKeyMZHCSJXUPNXFIQ-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.80
Rot. Bonds7

About 3-[2-(diethylaminomethyl)-5-methoxybenzimidazol-1-yl]propanenitrile

3-[2-(diethylaminomethyl)-5-methoxybenzimidazol-1-yl]propanenitrile (PubChem CID 82311542) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[2-(diethylaminomethyl)-5-methoxybenzimidazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(diethylaminomethyl)-5-methoxybenzimidazol-1-yl]propanenitrile
PubChem CID82311542
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name3-[2-(diethylaminomethyl)-5-methoxybenzimidazol-1-yl]propanenitrile
SMILESCCN(CC)Cc1nc2cc(OC)ccc2n1CCC#N
InChIInChI=1S/C16H22N4O/c1-4-19(5-2)12-16-18-14-11-13(21-3)7-8-15(14)20(16)10-6-9-17/h7-8,11H,4-6,10,12H2,1-3H3
InChIKeyMZHCSJXUPNXFIQ-UHFFFAOYSA-N
XLogP2.80
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylaminomethyl)-5-methoxybenzimidazol-1-yl]propanenitrile?
The IUPAC name of 3-[2-(diethylaminomethyl)-5-methoxybenzimidazol-1-yl]propanenitrile (CID 82311542) is 3-[2-(diethylaminomethyl)-5-methoxybenzimidazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-(diethylaminomethyl)-5-methoxybenzimidazol-1-yl]propanenitrile?
The canonical SMILES for 3-[2-(diethylaminomethyl)-5-methoxybenzimidazol-1-yl]propanenitrile is CCN(CC)Cc1nc2cc(OC)ccc2n1CCC#N.
What is the InChIKey of 3-[2-(diethylaminomethyl)-5-methoxybenzimidazol-1-yl]propanenitrile?
The InChIKey is MZHCSJXUPNXFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-4-19(5-2)12-16-18-14-11-13(21-3)7-8-15(14)20(16)10-6-9-17/h7-8,11H,4-6,10,12H2,1-3H3.
What are the key properties of 3-[2-(diethylaminomethyl)-5-methoxybenzimidazol-1-yl]propanenitrile?
3-[2-(diethylaminomethyl)-5-methoxybenzimidazol-1-yl]propanenitrile has a molecular weight of 286.38 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylaminomethyl)-5-methoxybenzimidazol-1-yl]propanenitrile is sourced from PubChem (CID 82311542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).