[5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C28H32N2O4 — CID 3610245

IUPAC[5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1ccc(CN(Cc2ccccc2)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)cc1
InChIInChI=1S/C28H32N2O4/c1-22-7-9-24(10-8-22)20-29(19-23-5-3-2-4-6-23)21-25-11-12-26(34-25)27(31)30-15-13-28(14-16-30)32-17-18-33-28/h2-12H,13-21H2,1H3
InChIKeyNJIGCAMFMAPZIC-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.77
Rot. Bonds7

About [5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 3610245) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is [5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID3610245
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name[5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1ccc(CN(Cc2ccccc2)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)cc1
InChIInChI=1S/C28H32N2O4/c1-22-7-9-24(10-8-22)20-29(19-23-5-3-2-4-6-23)21-25-11-12-26(34-25)27(31)30-15-13-28(14-16-30)32-17-18-33-28/h2-12H,13-21H2,1H3
InChIKeyNJIGCAMFMAPZIC-UHFFFAOYSA-N
XLogP4.77
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfanylmethyl]furan-2-yl]methanone
CID 3409203
[5-(benzenesulfonylmethyl)furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3242171
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(2-methylphenyl)sulfinylmethyl]furan-2-yl]methanone
CID 20859556
ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 3376338
1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 4029039
N-[[1-[[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-methyl-N-propylbenzamide
CID 42787136
1-[4-[5-[[benzyl(tert-butyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 3987146
[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42753707
[6-[benzyl(methyl)amino]pyridazin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109118954
[5-[[cyclohexyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 5199730
[5-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3689818
[5-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 4270423

Frequently Asked Questions

What is the IUPAC name of [5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 3610245) is [5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is Cc1ccc(CN(Cc2ccccc2)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)cc1.
What is the InChIKey of [5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is NJIGCAMFMAPZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-22-7-9-24(10-8-22)20-29(19-23-5-3-2-4-6-23)21-25-11-12-26(34-25)27(31)30-15-13-28(14-16-30)32-17-18-33-28/h2-12H,13-21H2,1H3.
What are the key properties of [5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 460.57 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 3610245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).