5-[2-(azepan-1-yl)ethyl-propan-2-ylcarbamoyl]-3-methylfuran-2-carboxylic acid

C18H28N2O4 — CID 146133316

IUPAC5-[2-(azepan-1-yl)ethyl-propan-2-ylcarbamoyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(C(=O)N(CCN2CCCCCC2)C(C)C)oc1C(=O)O
InChIInChI=1S/C18H28N2O4/c1-13(2)20(11-10-19-8-6-4-5-7-9-19)17(21)15-12-14(3)16(24-15)18(22)23/h12-13H,4-11H2,1-3H3,(H,22,23)
InChIKeyXCFHQEGNTNCUCT-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.01
Rot. Bonds6

About 5-[2-(azepan-1-yl)ethyl-propan-2-ylcarbamoyl]-3-methylfuran-2-carboxylic acid

5-[2-(azepan-1-yl)ethyl-propan-2-ylcarbamoyl]-3-methylfuran-2-carboxylic acid (PubChem CID 146133316) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)ethyl-propan-2-ylcarbamoyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)ethyl-propan-2-ylcarbamoyl]-3-methylfuran-2-carboxylic acid
PubChem CID146133316
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name5-[2-(azepan-1-yl)ethyl-propan-2-ylcarbamoyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(C(=O)N(CCN2CCCCCC2)C(C)C)oc1C(=O)O
InChIInChI=1S/C18H28N2O4/c1-13(2)20(11-10-19-8-6-4-5-7-9-19)17(21)15-12-14(3)16(24-15)18(22)23/h12-13H,4-11H2,1-3H3,(H,22,23)
InChIKeyXCFHQEGNTNCUCT-UHFFFAOYSA-N
XLogP3.01
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)ethyl-propan-2-ylcarbamoyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[2-(azepan-1-yl)ethyl-propan-2-ylcarbamoyl]-3-methylfuran-2-carboxylic acid (CID 146133316) is 5-[2-(azepan-1-yl)ethyl-propan-2-ylcarbamoyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-(azepan-1-yl)ethyl-propan-2-ylcarbamoyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[2-(azepan-1-yl)ethyl-propan-2-ylcarbamoyl]-3-methylfuran-2-carboxylic acid is Cc1cc(C(=O)N(CCN2CCCCCC2)C(C)C)oc1C(=O)O.
What is the InChIKey of 5-[2-(azepan-1-yl)ethyl-propan-2-ylcarbamoyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is XCFHQEGNTNCUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-13(2)20(11-10-19-8-6-4-5-7-9-19)17(21)15-12-14(3)16(24-15)18(22)23/h12-13H,4-11H2,1-3H3,(H,22,23).
What are the key properties of 5-[2-(azepan-1-yl)ethyl-propan-2-ylcarbamoyl]-3-methylfuran-2-carboxylic acid?
5-[2-(azepan-1-yl)ethyl-propan-2-ylcarbamoyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 336.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-1-yl)ethyl-propan-2-ylcarbamoyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 146133316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).