3-[3-[3-[4-(aminomethyl)phenyl]phenyl]pentan-3-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

C26H34N2O2 — CID 68504642

IUPAC3-[3-[3-[4-(aminomethyl)phenyl]phenyl]pentan-3-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCCC(CC)(c1cccc(-c2ccc(CN)cc2)c1)N1CC2(CCCCC2)OC1=O
InChIInChI=1S/C26H34N2O2/c1-3-26(4-2,28-19-25(30-24(28)29)15-6-5-7-16-25)23-10-8-9-22(17-23)21-13-11-20(18-27)12-14-21/h8-14,17H,3-7,15-16,18-19,27H2,1-2H3
InChIKeyCZEKLCREUOFBOF-UHFFFAOYSA-N
MW406.57 g/mol
LogP5.98
Rot. Bonds6

About 3-[3-[3-[4-(aminomethyl)phenyl]phenyl]pentan-3-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

3-[3-[3-[4-(aminomethyl)phenyl]phenyl]pentan-3-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 68504642) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 3-[3-[3-[4-(aminomethyl)phenyl]phenyl]pentan-3-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[3-[3-[4-(aminomethyl)phenyl]phenyl]pentan-3-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID68504642
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name3-[3-[3-[4-(aminomethyl)phenyl]phenyl]pentan-3-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCCC(CC)(c1cccc(-c2ccc(CN)cc2)c1)N1CC2(CCCCC2)OC1=O
InChIInChI=1S/C26H34N2O2/c1-3-26(4-2,28-19-25(30-24(28)29)15-6-5-7-16-25)23-10-8-9-22(17-23)21-13-11-20(18-27)12-14-21/h8-14,17H,3-7,15-16,18-19,27H2,1-2H3
InChIKeyCZEKLCREUOFBOF-UHFFFAOYSA-N
XLogP5.98
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-(aminomethyl)phenyl]phenyl]pentan-3-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-[3-[3-[4-(aminomethyl)phenyl]phenyl]pentan-3-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 68504642) is 3-[3-[3-[4-(aminomethyl)phenyl]phenyl]pentan-3-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[3-[3-[4-(aminomethyl)phenyl]phenyl]pentan-3-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[3-[3-[4-(aminomethyl)phenyl]phenyl]pentan-3-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is CCC(CC)(c1cccc(-c2ccc(CN)cc2)c1)N1CC2(CCCCC2)OC1=O.
What is the InChIKey of 3-[3-[3-[4-(aminomethyl)phenyl]phenyl]pentan-3-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is CZEKLCREUOFBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-3-26(4-2,28-19-25(30-24(28)29)15-6-5-7-16-25)23-10-8-9-22(17-23)21-13-11-20(18-27)12-14-21/h8-14,17H,3-7,15-16,18-19,27H2,1-2H3.
What are the key properties of 3-[3-[3-[4-(aminomethyl)phenyl]phenyl]pentan-3-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-[3-[3-[4-(aminomethyl)phenyl]phenyl]pentan-3-yl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 406.57 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[4-(aminomethyl)phenyl]phenyl]pentan-3-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 68504642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).