methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate

C17H21NO3 — CID 43234815

IUPACmethyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate
SMILESCCCC(NCc1ccoc1C(=O)OC)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-3-7-15(13-8-5-4-6-9-13)18-12-14-10-11-21-16(14)17(19)20-2/h4-6,8-11,15,18H,3,7,12H2,1-2H3
InChIKeyZUELVEMETKQHAE-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.70
Rot. Bonds7

About methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate

methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate (PubChem CID 43234815) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate
PubChem CID43234815
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate
SMILESCCCC(NCc1ccoc1C(=O)OC)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-3-7-15(13-8-5-4-6-9-13)18-12-14-10-11-21-16(14)17(19)20-2/h4-6,8-11,15,18H,3,7,12H2,1-2H3
InChIKeyZUELVEMETKQHAE-UHFFFAOYSA-N
XLogP3.70
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate (CID 43234815) is methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate is CCCC(NCc1ccoc1C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate?
The InChIKey is ZUELVEMETKQHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-7-15(13-8-5-4-6-9-13)18-12-14-10-11-21-16(14)17(19)20-2/h4-6,8-11,15,18H,3,7,12H2,1-2H3.
What are the key properties of methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate?
methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 43234815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).