1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one

C20H22N2O3 — CID 67279586

IUPAC1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one
SMILESC=C(C(=O)N1CCC2(CC1)COc1ccc(CN)cc12)c1ccco1
InChIInChI=1S/C20H22N2O3/c1-14(17-3-2-10-24-17)19(23)22-8-6-20(7-9-22)13-25-18-5-4-15(12-21)11-16(18)20/h2-5,10-11H,1,6-9,12-13,21H2
InChIKeyZRUZRDRBVNYQEQ-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.70
Rot. Bonds3

About 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one

1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one (PubChem CID 67279586) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one
PubChem CID67279586
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one
SMILESC=C(C(=O)N1CCC2(CC1)COc1ccc(CN)cc12)c1ccco1
InChIInChI=1S/C20H22N2O3/c1-14(17-3-2-10-24-17)19(23)22-8-6-20(7-9-22)13-25-18-5-4-15(12-21)11-16(18)20/h2-5,10-11H,1,6-9,12-13,21H2
InChIKeyZRUZRDRBVNYQEQ-UHFFFAOYSA-N
XLogP2.70
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one
CID 67279577
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-chlorophenyl)prop-2-en-1-one
CID 67279622
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one
CID 67279501
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylfuran-2-yl)methanone
CID 42623696
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone
CID 42623931
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone
CID 68739652
[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid
CID 67115148
5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 89182544
[(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid
CID 88851672
1-[5-(aminomethyl)spiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl]ethanone
CID 90213719
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
CID 53245740
[3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid
CID 90368347

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one (CID 67279586) is 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one is C=C(C(=O)N1CCC2(CC1)COc1ccc(CN)cc12)c1ccco1.
What is the InChIKey of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one?
The InChIKey is ZRUZRDRBVNYQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14(17-3-2-10-24-17)19(23)22-8-6-20(7-9-22)13-25-18-5-4-15(12-21)11-16(18)20/h2-5,10-11H,1,6-9,12-13,21H2.
What are the key properties of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one?
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one has a molecular weight of 338.41 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 67279586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).