5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carbonitrile

C13H20N4O — CID 113243162

IUPAC5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carbonitrile
SMILESCN1CCN(C)C(CNCc2ccc(C#N)o2)C1
InChIInChI=1S/C13H20N4O/c1-16-5-6-17(2)11(10-16)8-15-9-13-4-3-12(7-14)18-13/h3-4,11,15H,5-6,8-10H2,1-2H3
InChIKeyPTKYKLCFOUCMBX-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.49
Rot. Bonds4

About 5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carbonitrile

5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carbonitrile (PubChem CID 113243162) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carbonitrile
PubChem CID113243162
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carbonitrile
SMILESCN1CCN(C)C(CNCc2ccc(C#N)o2)C1
InChIInChI=1S/C13H20N4O/c1-16-5-6-17(2)11(10-16)8-15-9-13-4-3-12(7-14)18-13/h3-4,11,15H,5-6,8-10H2,1-2H3
InChIKeyPTKYKLCFOUCMBX-UHFFFAOYSA-N
XLogP0.49
TPSA55.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,4-dimethylpiperazin-2-yl)-N-[(5-iodofuran-2-yl)methyl]methanamine
CID 63897992
5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63899108
5-[[(2,2-dimethylcyclopropyl)methylamino]methyl]furan-2-carbonitrile
CID 103699447
3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile
CID 107114601
5-[(cyclooctylmethylamino)methyl]furan-2-carbonitrile
CID 119138452
N-[(4-bromophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63897217
N-[(4-cyclopropylphenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 79984609
N-[(2,6-difluorophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63897583
5-[(2,2-dicyclopropylethylamino)methyl]furan-2-carbonitrile
CID 115656602
N-[(3,4-dibromophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 115693200
1-[(2S)-1,4-dimethylpiperazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]methanamine
CID 97053955
1-(1,4-dimethylpiperazin-2-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 63899142

Frequently Asked Questions

What is the IUPAC name of 5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carbonitrile?
The IUPAC name of 5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carbonitrile (CID 113243162) is 5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carbonitrile is CN1CCN(C)C(CNCc2ccc(C#N)o2)C1.
What is the InChIKey of 5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carbonitrile?
The InChIKey is PTKYKLCFOUCMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-16-5-6-17(2)11(10-16)8-15-9-13-4-3-12(7-14)18-13/h3-4,11,15H,5-6,8-10H2,1-2H3.
What are the key properties of 5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carbonitrile?
5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carbonitrile has a molecular weight of 248.33 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carbonitrile is sourced from PubChem (CID 113243162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).