2-methyl-5-[[(4-methylazepane-1-carbonyl)amino]methyl]furan-3-carboxylic acid

C15H22N2O4 — CID 63625298

IUPAC2-methyl-5-[[(4-methylazepane-1-carbonyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)N2CCCC(C)CC2)cc1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-10-4-3-6-17(7-5-10)15(20)16-9-12-8-13(14(18)19)11(2)21-12/h8,10H,3-7,9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyVRUOGOQWRLOCEX-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.62
Rot. Bonds3

About 2-methyl-5-[[(4-methylazepane-1-carbonyl)amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[(4-methylazepane-1-carbonyl)amino]methyl]furan-3-carboxylic acid (PubChem CID 63625298) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-methyl-5-[[(4-methylazepane-1-carbonyl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[(4-methylazepane-1-carbonyl)amino]methyl]furan-3-carboxylic acid
PubChem CID63625298
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-methyl-5-[[(4-methylazepane-1-carbonyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)N2CCCC(C)CC2)cc1C(=O)O
InChIInChI=1S/C15H22N2O4/c1-10-4-3-6-17(7-5-10)15(20)16-9-12-8-13(14(18)19)11(2)21-12/h8,10H,3-7,9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyVRUOGOQWRLOCEX-UHFFFAOYSA-N
XLogP2.62
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-[[(2-methylmorpholine-4-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 61186721
5-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61200264
5-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 102783248
2-methyl-5-[[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]methyl]furan-3-carboxylic acid
CID 120523930
methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111144489
5-[[(2-cyclopentylacetyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 54907246
5-[[[1-(dimethylcarbamoyl)piperidine-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226798
5-[(dicyclopropylmethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 61480904
5-[(cyclohexylmethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 61199346
1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122264
2-methyl-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-3-carboxylic acid
CID 103263206
5-[[(2,4-dimethylcyclohexyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103251961

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(4-methylazepane-1-carbonyl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[(4-methylazepane-1-carbonyl)amino]methyl]furan-3-carboxylic acid (CID 63625298) is 2-methyl-5-[[(4-methylazepane-1-carbonyl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[(4-methylazepane-1-carbonyl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[(4-methylazepane-1-carbonyl)amino]methyl]furan-3-carboxylic acid is Cc1oc(CNC(=O)N2CCCC(C)CC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[(4-methylazepane-1-carbonyl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is VRUOGOQWRLOCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10-4-3-6-17(7-5-10)15(20)16-9-12-8-13(14(18)19)11(2)21-12/h8,10H,3-7,9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-methyl-5-[[(4-methylazepane-1-carbonyl)amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[(4-methylazepane-1-carbonyl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(4-methylazepane-1-carbonyl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 63625298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).