[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone

C13H21N3O2 — CID 80504849

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C)CC2CN)c(C)o1
InChIInChI=1S/C13H21N3O2/c1-9-6-12(10(2)18-9)13(17)16-5-4-15(3)8-11(16)7-14/h6,11H,4-5,7-8,14H2,1-3H3
InChIKeyHIKKWXVPLLXZES-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.61
Rot. Bonds2

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 80504849) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
PubChem CID80504849
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C)CC2CN)c(C)o1
InChIInChI=1S/C13H21N3O2/c1-9-6-12(10(2)18-9)13(17)16-5-4-15(3)8-11(16)7-14/h6,11H,4-5,7-8,14H2,1-3H3
InChIKeyHIKKWXVPLLXZES-UHFFFAOYSA-N
XLogP0.61
TPSA62.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 80504806
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 80504889
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 80504286
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
CID 80504854
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 80504367
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80504005
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345098
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 104872380
[2-(3-aminopropyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 63765567
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 80505108
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 80504585
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-benzofuran-2-yl)methanone
CID 80504331

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone (CID 80504849) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)N2CCN(C)CC2CN)c(C)o1.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is HIKKWXVPLLXZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9-6-12(10(2)18-9)13(17)16-5-4-15(3)8-11(16)7-14/h6,11H,4-5,7-8,14H2,1-3H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 251.33 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 80504849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).