4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile

C11H18N4O — CID 106720634

IUPAC4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile
SMILESCOCCNCc1cn(CCCC#N)cn1
InChIInChI=1S/C11H18N4O/c1-16-7-5-13-8-11-9-15(10-14-11)6-3-2-4-12/h9-10,13H,2-3,5-8H2,1H3
InChIKeyCEPFSILZMFMBCR-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.92
Rot. Bonds8

About 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile

4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile (PubChem CID 106720634) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile
PubChem CID106720634
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile
SMILESCOCCNCc1cn(CCCC#N)cn1
InChIInChI=1S/C11H18N4O/c1-16-7-5-13-8-11-9-15(10-14-11)6-3-2-4-12/h9-10,13H,2-3,5-8H2,1H3
InChIKeyCEPFSILZMFMBCR-UHFFFAOYSA-N
XLogP0.92
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile?
The IUPAC name of 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile (CID 106720634) is 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile is COCCNCc1cn(CCCC#N)cn1.
What is the InChIKey of 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile?
The InChIKey is CEPFSILZMFMBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-16-7-5-13-8-11-9-15(10-14-11)6-3-2-4-12/h9-10,13H,2-3,5-8H2,1H3.
What are the key properties of 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile?
4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile has a molecular weight of 222.29 g/mol, XLogP of 0.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile is sourced from PubChem (CID 106720634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).