3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine

C15H27N5O — CID 119160342

IUPAC3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine
SMILESC/N=C(/NCC1CN(C)CCN1C)N(C)Cc1ccco1
InChIInChI=1S/C15H27N5O/c1-16-15(20(4)12-14-6-5-9-21-14)17-10-13-11-18(2)7-8-19(13)3/h5-6,9,13H,7-8,10-12H2,1-4H3,(H,16,17)
InChIKeyBHQSBXKLSRDLEY-UHFFFAOYSA-N
MW293.41 g/mol
LogP0.53
Rot. Bonds4

About 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine

3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine (PubChem CID 119160342) has the molecular formula C15H27N5O and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine
PubChem CID119160342
Molecular FormulaC15H27N5O
Molecular Weight293.41 g/mol
Exact Mass293.22
IUPAC Name3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine
SMILESC/N=C(/NCC1CN(C)CCN1C)N(C)Cc1ccco1
InChIInChI=1S/C15H27N5O/c1-16-15(20(4)12-14-6-5-9-21-14)17-10-13-11-18(2)7-8-19(13)3/h5-6,9,13H,7-8,10-12H2,1-4H3,(H,16,17)
InChIKeyBHQSBXKLSRDLEY-UHFFFAOYSA-N
XLogP0.53
TPSA47.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119160127
1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119132284
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111830991
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111305509
2-[[N-(furan-2-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119132289
3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119159570
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111294108
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111306439
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111831222
1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine
CID 111826999
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111831282
1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299845

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine?
The IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine (CID 119160342) is 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine.
What is the SMILES notation for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine?
The canonical SMILES for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine is C/N=C(/NCC1CN(C)CCN1C)N(C)Cc1ccco1.
What is the InChIKey of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine?
The InChIKey is BHQSBXKLSRDLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O/c1-16-15(20(4)12-14-6-5-9-21-14)17-10-13-11-18(2)7-8-19(13)3/h5-6,9,13H,7-8,10-12H2,1-4H3,(H,16,17).
What are the key properties of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine?
3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine has a molecular weight of 293.41 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine is sourced from PubChem (CID 119160342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).