5-[[(2-methyl-2-piperazin-1-ylpropanoyl)amino]methyl]furan-2-carboxylic acid

C14H21N3O4 — CID 80550567

IUPAC5-[[(2-methyl-2-piperazin-1-ylpropanoyl)amino]methyl]furan-2-carboxylic acid
SMILESCC(C)(C(=O)NCc1ccc(C(=O)O)o1)N1CCNCC1
InChIInChI=1S/C14H21N3O4/c1-14(2,17-7-5-15-6-8-17)13(20)16-9-10-3-4-11(21-10)12(18)19/h3-4,15H,5-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyAXSVZSZITXWLLI-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.28
Rot. Bonds5

About 5-[[(2-methyl-2-piperazin-1-ylpropanoyl)amino]methyl]furan-2-carboxylic acid

5-[[(2-methyl-2-piperazin-1-ylpropanoyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 80550567) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-[[(2-methyl-2-piperazin-1-ylpropanoyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-methyl-2-piperazin-1-ylpropanoyl)amino]methyl]furan-2-carboxylic acid
PubChem CID80550567
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name5-[[(2-methyl-2-piperazin-1-ylpropanoyl)amino]methyl]furan-2-carboxylic acid
SMILESCC(C)(C(=O)NCc1ccc(C(=O)O)o1)N1CCNCC1
InChIInChI=1S/C14H21N3O4/c1-14(2,17-7-5-15-6-8-17)13(20)16-9-10-3-4-11(21-10)12(18)19/h3-4,15H,5-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyAXSVZSZITXWLLI-UHFFFAOYSA-N
XLogP0.28
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(2-methoxy-2-methylpropanoyl)amino]methyl]furan-2-carboxylic acid
CID 103925702
5-[[(2-methyl-2-phenylpropanoyl)amino]methyl]furan-2-carboxylic acid
CID 79994106
2-methyl-N-[(1-methylpyrrol-3-yl)methyl]-2-piperazin-1-ylpropanamide
CID 103814722
2-methyl-N-(3-phenylpropyl)-2-piperazin-1-ylpropanamide
CID 80547453
5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246277
5-[[[2-methyl-2-(2-methylphenyl)propanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246063
2-methyl-2-piperazin-1-yl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 80549972
2-methyl-2-piperazin-1-yl-N-propylpropanamide
CID 80548473
5-[[[2-(3-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid
CID 119245730
5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid
CID 120527275
2-methyl-2-piperazin-1-yl-N-prop-2-ynylpropanamide
CID 80548330
2-methyl-1-(5-methylfuran-2-yl)-2-piperazin-1-ylpropan-1-one
CID 116924134

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-methyl-2-piperazin-1-ylpropanoyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(2-methyl-2-piperazin-1-ylpropanoyl)amino]methyl]furan-2-carboxylic acid (CID 80550567) is 5-[[(2-methyl-2-piperazin-1-ylpropanoyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-methyl-2-piperazin-1-ylpropanoyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(2-methyl-2-piperazin-1-ylpropanoyl)amino]methyl]furan-2-carboxylic acid is CC(C)(C(=O)NCc1ccc(C(=O)O)o1)N1CCNCC1.
What is the InChIKey of 5-[[(2-methyl-2-piperazin-1-ylpropanoyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is AXSVZSZITXWLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-14(2,17-7-5-15-6-8-17)13(20)16-9-10-3-4-11(21-10)12(18)19/h3-4,15H,5-9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 5-[[(2-methyl-2-piperazin-1-ylpropanoyl)amino]methyl]furan-2-carboxylic acid?
5-[[(2-methyl-2-piperazin-1-ylpropanoyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-methyl-2-piperazin-1-ylpropanoyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 80550567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).