[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone

C21H23ClN2O2 — CID 42623928

IUPAC[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)ccc1Cl
InChIInChI=1S/C21H23ClN2O2/c1-14-10-16(3-4-18(14)22)20(25)24-8-6-21(7-9-24)13-26-19-5-2-15(12-23)11-17(19)21/h2-5,10-11H,6-9,12-13,23H2,1H3
InChIKeyMBDVJYQWODZTMH-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.67
Rot. Bonds2

About [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone (PubChem CID 42623928) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone
PubChem CID42623928
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)ccc1Cl
InChIInChI=1S/C21H23ClN2O2/c1-14-10-16(3-4-18(14)22)20(25)24-8-6-21(7-9-24)13-26-19-5-2-15(12-23)11-17(19)21/h2-5,10-11H,6-9,12-13,23H2,1H3
InChIKeyMBDVJYQWODZTMH-UHFFFAOYSA-N
XLogP3.67
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone
CID 42623931
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-chlorophenyl)prop-2-en-1-one
CID 67279622
5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 89182544
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-bromo-4-fluorophenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-bromo-4-methoxyphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-bromo-3-methylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-bromophenyl)methanone
CID 158843423
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]-[5-(3,5-difluorophenyl)furan-2-yl]methanone
CID 68739652
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 157324305
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 67280239
[(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid
CID 88851672
[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid
CID 67115148
[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 [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone?
The IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone (CID 42623928) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone.
What is the SMILES notation for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone?
The canonical SMILES for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone is Cc1cc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)ccc1Cl.
What is the InChIKey of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone?
The InChIKey is MBDVJYQWODZTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c1-14-10-16(3-4-18(14)22)20(25)24-8-6-21(7-9-24)13-26-19-5-2-15(12-23)11-17(19)21/h2-5,10-11H,6-9,12-13,23H2,1H3.
What are the key properties of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone?
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone has a molecular weight of 370.88 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone is sourced from PubChem (CID 42623928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).