4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide

C16H27N3O2 — CID 70717386

IUPAC4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide
SMILESCC(C)(C)c1oc(C(N)=O)cc1CN1CCCCC(N)C1
InChIInChI=1S/C16H27N3O2/c1-16(2,3)14-11(8-13(21-14)15(18)20)9-19-7-5-4-6-12(17)10-19/h8,12H,4-7,9-10,17H2,1-3H3,(H2,18,20)
InChIKeyAPHGDUNSPYTGPG-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.99
Rot. Bonds3

About 4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide

4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide (PubChem CID 70717386) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide.

Molecular Properties

Compound Name4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide
PubChem CID70717386
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide
SMILESCC(C)(C)c1oc(C(N)=O)cc1CN1CCCCC(N)C1
InChIInChI=1S/C16H27N3O2/c1-16(2,3)14-11(8-13(21-14)15(18)20)9-19-7-5-4-6-12(17)10-19/h8,12H,4-7,9-10,17H2,1-3H3,(H2,18,20)
InChIKeyAPHGDUNSPYTGPG-UHFFFAOYSA-N
XLogP1.99
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide?
The IUPAC name of 4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide (CID 70717386) is 4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide.
What is the SMILES notation for 4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide?
The canonical SMILES for 4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide is CC(C)(C)c1oc(C(N)=O)cc1CN1CCCCC(N)C1.
What is the InChIKey of 4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide?
The InChIKey is APHGDUNSPYTGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-16(2,3)14-11(8-13(21-14)15(18)20)9-19-7-5-4-6-12(17)10-19/h8,12H,4-7,9-10,17H2,1-3H3,(H2,18,20).
What are the key properties of 4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide?
4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide has a molecular weight of 293.41 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminoazepan-1-yl)methyl]-5-tert-butylfuran-2-carboxamide is sourced from PubChem (CID 70717386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).