1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione

C18H28N4O3 — CID 155951889

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione
SMILESCC(N)C1CCCN(C(=O)C(=O)N2CCN(Cc3ccco3)CC2)C1
InChIInChI=1S/C18H28N4O3/c1-14(19)15-4-2-6-22(12-15)18(24)17(23)21-9-7-20(8-10-21)13-16-5-3-11-25-16/h3,5,11,14-15H,2,4,6-10,12-13,19H2,1H3
InChIKeyVGLKITWJNZTFIE-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.51
Rot. Bonds3

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione

1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 155951889) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID155951889
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione
SMILESCC(N)C1CCCN(C(=O)C(=O)N2CCN(Cc3ccco3)CC2)C1
InChIInChI=1S/C18H28N4O3/c1-14(19)15-4-2-6-22(12-15)18(24)17(23)21-9-7-20(8-10-21)13-16-5-3-11-25-16/h3,5,11,14-15H,2,4,6-10,12-13,19H2,1H3
InChIKeyVGLKITWJNZTFIE-UHFFFAOYSA-N
XLogP0.51
TPSA83.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione with MolForge

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Related Compounds

(2S)-2-amino-1-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 61165609
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17249414
2-[1-(furan-2-ylmethyl)azetidin-3-yl]propanoic acid
CID 116683796
2-amino-2-ethyl-1-[4-(furan-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 79810335
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,2-diphenylethanone
CID 1131695
[3-(1-aminoethyl)piperidin-1-yl]-[2-(furan-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 119594711
1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione
CID 54876665
2-bromo-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 63680467
1-(furan-2-ylmethyl)-3-(2-methylpropyl)piperidine
CID 169242230
1-(furan-2-ylmethyl)piperidine;methanamine
CID 162741090
2-amino-N-[2-[4-(furan-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 60939107
(Z)-1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-methylbut-2-en-1-one
CID 99702679

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione (CID 155951889) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione is CC(N)C1CCCN(C(=O)C(=O)N2CCN(Cc3ccco3)CC2)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is VGLKITWJNZTFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-14(19)15-4-2-6-22(12-15)18(24)17(23)21-9-7-20(8-10-21)13-16-5-3-11-25-16/h3,5,11,14-15H,2,4,6-10,12-13,19H2,1H3.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 348.45 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 155951889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).