4-[4-[[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]methyl]phenyl]oxane-4-carbonitrile

C22H25N5O — CID 129228328

IUPAC4-[4-[[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]methyl]phenyl]oxane-4-carbonitrile
SMILESCN(C)c1nc2ccc(NCc3ccc(C4(C#N)CCOCC4)cc3)cc2[nH]1
InChIInChI=1S/C22H25N5O/c1-27(2)21-25-19-8-7-18(13-20(19)26-21)24-14-16-3-5-17(6-4-16)22(15-23)9-11-28-12-10-22/h3-8,13,24H,9-12,14H2,1-2H3,(H,25,26)
InChIKeyBJXQFOCHGKYGIB-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.81
Rot. Bonds5

About 4-[4-[[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]methyl]phenyl]oxane-4-carbonitrile

4-[4-[[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]methyl]phenyl]oxane-4-carbonitrile (PubChem CID 129228328) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-[4-[[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]methyl]phenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[4-[[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]methyl]phenyl]oxane-4-carbonitrile
PubChem CID129228328
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name4-[4-[[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]methyl]phenyl]oxane-4-carbonitrile
SMILESCN(C)c1nc2ccc(NCc3ccc(C4(C#N)CCOCC4)cc3)cc2[nH]1
InChIInChI=1S/C22H25N5O/c1-27(2)21-25-19-8-7-18(13-20(19)26-21)24-14-16-3-5-17(6-4-16)22(15-23)9-11-28-12-10-22/h3-8,13,24H,9-12,14H2,1-2H3,(H,25,26)
InChIKeyBJXQFOCHGKYGIB-UHFFFAOYSA-N
XLogP3.81
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]methyl]phenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[4-[[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]methyl]phenyl]oxane-4-carbonitrile (CID 129228328) is 4-[4-[[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]methyl]phenyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[4-[[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]methyl]phenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[4-[[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]methyl]phenyl]oxane-4-carbonitrile is CN(C)c1nc2ccc(NCc3ccc(C4(C#N)CCOCC4)cc3)cc2[nH]1.
What is the InChIKey of 4-[4-[[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]methyl]phenyl]oxane-4-carbonitrile?
The InChIKey is BJXQFOCHGKYGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-27(2)21-25-19-8-7-18(13-20(19)26-21)24-14-16-3-5-17(6-4-16)22(15-23)9-11-28-12-10-22/h3-8,13,24H,9-12,14H2,1-2H3,(H,25,26).
What are the key properties of 4-[4-[[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]methyl]phenyl]oxane-4-carbonitrile?
4-[4-[[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]methyl]phenyl]oxane-4-carbonitrile has a molecular weight of 375.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]methyl]phenyl]oxane-4-carbonitrile is sourced from PubChem (CID 129228328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).