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

C13H21N3O3 — CID 63899108

IUPAC5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carboxylic acid
SMILESCN1CCN(C)C(CNCc2ccc(C(=O)O)o2)C1
InChIInChI=1S/C13H21N3O3/c1-15-5-6-16(2)10(9-15)7-14-8-11-3-4-12(19-11)13(17)18/h3-4,10,14H,5-9H2,1-2H3,(H,17,18)
InChIKeyWEHWGXDTPZEPOH-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.31
Rot. Bonds5

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

5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carboxylic acid (PubChem CID 63899108) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carboxylic acid
PubChem CID63899108
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carboxylic acid
SMILESCN1CCN(C)C(CNCc2ccc(C(=O)O)o2)C1
InChIInChI=1S/C13H21N3O3/c1-15-5-6-16(2)10(9-15)7-14-8-11-3-4-12(19-11)13(17)18/h3-4,10,14H,5-9H2,1-2H3,(H,17,18)
InChIKeyWEHWGXDTPZEPOH-UHFFFAOYSA-N
XLogP0.31
TPSA68.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.31
H-Bond Donors ≤ 52
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
4-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]benzamide
CID 63898951
5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carbonitrile
CID 113243162
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
2-(1,4-dimethylpiperazin-2-yl)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 91837266
1-(1,4-dimethylpiperazin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine
CID 63898350
N-[(3,4-dibromophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 115693200
N-(1,3-benzodioxol-5-ylmethyl)-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63897058
5-[[(5-methylfuran-2-yl)methylamino]methyl]furan-2-carboxylic acid
CID 63317717
N-[(2,6-difluorophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 63897583
1-(1,4-dimethylpiperazin-2-yl)-N-[(3-fluorophenyl)methyl]methanamine
CID 63898562

Frequently Asked Questions

What is the IUPAC name of 5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carboxylic acid (CID 63899108) is 5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carboxylic acid is CN1CCN(C)C(CNCc2ccc(C(=O)O)o2)C1.
What is the InChIKey of 5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carboxylic acid?
The InChIKey is WEHWGXDTPZEPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-15-5-6-16(2)10(9-15)7-14-8-11-3-4-12(19-11)13(17)18/h3-4,10,14H,5-9H2,1-2H3,(H,17,18).
What are the key properties of 5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carboxylic acid?
5-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]furan-2-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 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-carboxylic acid is sourced from PubChem (CID 63899108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).