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

C21H23ClN2O3 — CID 42623931

IUPAC[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)cc1Cl
InChIInChI=1S/C21H23ClN2O3/c1-26-19-5-3-15(11-17(19)22)20(25)24-8-6-21(7-9-24)13-27-18-4-2-14(12-23)10-16(18)21/h2-5,10-11H,6-9,12-13,23H2,1H3
InChIKeyYOZKIDIVYFKGEN-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.37
Rot. Bonds3

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

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone (PubChem CID 42623931) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone
PubChem CID42623931
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)cc1Cl
InChIInChI=1S/C21H23ClN2O3/c1-26-19-5-3-15(11-17(19)22)20(25)24-8-6-21(7-9-24)13-27-18-4-2-14(12-23)10-16(18)21/h2-5,10-11H,6-9,12-13,23H2,1H3
InChIKeyYOZKIDIVYFKGEN-UHFFFAOYSA-N
XLogP3.37
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone
CID 42623928
[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
5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 89182544
2-methoxy-5-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]benzoic acid
CID 123626798
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone
CID 68739652
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one
CID 67279586
[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
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2,5-dimethylphenyl)ethynyl]furan-2-yl]methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-methoxyphenyl)ethynyl]furan-2-yl]methanone
CID 160857643
[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
[4-(aminomethyl)phenyl]-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119278584
(3-chloro-4-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 95970558
[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid
CID 67115148

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone?
The IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone (CID 42623931) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone.
What is the SMILES notation for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone?
The canonical SMILES for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)cc1Cl.
What is the InChIKey of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone?
The InChIKey is YOZKIDIVYFKGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-26-19-5-3-15(11-17(19)22)20(25)24-8-6-21(7-9-24)13-27-18-4-2-14(12-23)10-16(18)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]-(3-chloro-4-methoxyphenyl)methanone?
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone has a molecular weight of 386.88 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone is sourced from PubChem (CID 42623931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).