2-[[[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]amino]methylidene]propanedinitrile

C16H16N6O — CID 168543114

IUPAC2-[[[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2nc(CN3CCOCC3)[nH]c2c1
InChIInChI=1S/C16H16N6O/c17-8-12(9-18)10-19-13-1-2-14-15(7-13)21-16(20-14)11-22-3-5-23-6-4-22/h1-2,7,10,19H,3-6,11H2,(H,20,21)
InChIKeyUYNVIONFZQZXSH-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.74
Rot. Bonds4

About 2-[[[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]amino]methylidene]propanedinitrile

2-[[[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]amino]methylidene]propanedinitrile (PubChem CID 168543114) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-[[[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]amino]methylidene]propanedinitrile
PubChem CID168543114
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name2-[[[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2nc(CN3CCOCC3)[nH]c2c1
InChIInChI=1S/C16H16N6O/c17-8-12(9-18)10-19-13-1-2-14-15(7-13)21-16(20-14)11-22-3-5-23-6-4-22/h1-2,7,10,19H,3-6,11H2,(H,20,21)
InChIKeyUYNVIONFZQZXSH-UHFFFAOYSA-N
XLogP1.74
TPSA100.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-3,5-bis(trifluoromethyl)benzamide
CID 60604198
2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-amine;hydrochloride
CID 11948880
2-chloro-4-fluoro-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]benzamide
CID 47799919
methyl N-cyano-N'-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]carbamimidothioate
CID 169362266
2-chloro-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyridine-4-carboxamide
CID 47838444
N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86868473
2-ethyl-N-(2-morpholin-4-ylethyl)-3H-benzimidazol-5-amine
CID 96680191
N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 47838565
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]benzamide
CID 154836812
1-butan-2-yl-5-methyl-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyrazole-4-carboxamide
CID 119047356
1-[(2R)-butan-2-yl]-5-methyl-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyrazole-4-carboxamide
CID 124743032
(3R)-1-benzyl-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-5-oxopyrrolidine-3-carboxamide
CID 95344166

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]amino]methylidene]propanedinitrile (CID 168543114) is 2-[[[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]amino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc2nc(CN3CCOCC3)[nH]c2c1.
What is the InChIKey of 2-[[[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]amino]methylidene]propanedinitrile?
The InChIKey is UYNVIONFZQZXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c17-8-12(9-18)10-19-13-1-2-14-15(7-13)21-16(20-14)11-22-3-5-23-6-4-22/h1-2,7,10,19H,3-6,11H2,(H,20,21).
What are the key properties of 2-[[[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]amino]methylidene]propanedinitrile?
2-[[[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]amino]methylidene]propanedinitrile has a molecular weight of 308.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]amino]methylidene]propanedinitrile is sourced from PubChem (CID 168543114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).