5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid

C14H18N2O4 — CID 106216118

IUPAC5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
SMILESC#CCCCCNC(=O)NCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C14H18N2O4/c1-3-4-5-6-7-15-14(19)16-9-11-8-12(13(17)18)10(2)20-11/h1,8H,4-7,9H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyJRTBSPGAMAJEHE-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.89
Rot. Bonds7

About 5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid

5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 106216118) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID106216118
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
SMILESC#CCCCCNC(=O)NCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C14H18N2O4/c1-3-4-5-6-7-15-14(19)16-9-11-8-12(13(17)18)10(2)20-11/h1,8H,4-7,9H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyJRTBSPGAMAJEHE-UHFFFAOYSA-N
XLogP1.89
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-chloroprop-2-enylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 113464825
2-methyl-5-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]furan-3-carboxylic acid
CID 63826285
5-[(cyclohexylmethylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 61199346
methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate
CID 103923406
2-methyl-5-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]furan-3-carboxylic acid
CID 63824877
2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 106216068
4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid
CID 106216056
5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107318240
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
2-methyl-5-[(4-methylpentan-2-ylcarbamoylamino)methyl]furan-3-carboxylic acid
CID 61197084
5-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 61202805
2-methyl-5-[[(2-methylcyclohexyl)carbamoylamino]methyl]furan-3-carboxylic acid
CID 61191190

Frequently Asked Questions

What is the IUPAC name of 5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid (CID 106216118) is 5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid is C#CCCCCNC(=O)NCc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is JRTBSPGAMAJEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-4-5-6-7-15-14(19)16-9-11-8-12(13(17)18)10(2)20-11/h1,8H,4-7,9H2,2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid?
5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(hex-5-ynylcarbamoylamino)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 106216118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).