4-(dibenzylamino)cyclohexan-1-one;N,N-dibenzyl-1,4-dioxaspiro[4.5]decan-8-amine

C42H50N2O3 — CID 159434251

IUPAC4-(dibenzylamino)cyclohexan-1-one;N,N-dibenzyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESO=C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1.c1ccc(CN(Cc2ccccc2)C2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C22H27NO2.C20H23NO/c1-3-7-19(8-4-1)17-23(18-20-9-5-2-6-10-20)21-11-13-22(14-12-21)24-15-16-25-22;22-20-13-11-19(12-14-20)21(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-10,21H,11-18H2;1-10,19H,11-16H2
InChIKeyLRJHQEDCEWKVMD-UHFFFAOYSA-N
MW630.87 g/mol
LogP8.57
Rot. Bonds10

About 4-(dibenzylamino)cyclohexan-1-one;N,N-dibenzyl-1,4-dioxaspiro[4.5]decan-8-amine

4-(dibenzylamino)cyclohexan-1-one;N,N-dibenzyl-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 159434251) has the molecular formula C42H50N2O3 and a molecular weight of 630.87 g/mol. Its IUPAC name is 4-(dibenzylamino)cyclohexan-1-one;N,N-dibenzyl-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound Name4-(dibenzylamino)cyclohexan-1-one;N,N-dibenzyl-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID159434251
Molecular FormulaC42H50N2O3
Molecular Weight630.87 g/mol
Exact Mass630.38
IUPAC Name4-(dibenzylamino)cyclohexan-1-one;N,N-dibenzyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESO=C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1.c1ccc(CN(Cc2ccccc2)C2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C22H27NO2.C20H23NO/c1-3-7-19(8-4-1)17-23(18-20-9-5-2-6-10-20)21-11-13-22(14-12-21)24-15-16-25-22;22-20-13-11-19(12-14-20)21(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-10,21H,11-18H2;1-10,19H,11-16H2
InChIKeyLRJHQEDCEWKVMD-UHFFFAOYSA-N
XLogP8.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(dibenzylamino)cyclohexan-1-one;N,N-dibenzyl-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of 4-(dibenzylamino)cyclohexan-1-one;N,N-dibenzyl-1,4-dioxaspiro[4.5]decan-8-amine (CID 159434251) is 4-(dibenzylamino)cyclohexan-1-one;N,N-dibenzyl-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for 4-(dibenzylamino)cyclohexan-1-one;N,N-dibenzyl-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for 4-(dibenzylamino)cyclohexan-1-one;N,N-dibenzyl-1,4-dioxaspiro[4.5]decan-8-amine is O=C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1.c1ccc(CN(Cc2ccccc2)C2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 4-(dibenzylamino)cyclohexan-1-one;N,N-dibenzyl-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is LRJHQEDCEWKVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2.C20H23NO/c1-3-7-19(8-4-1)17-23(18-20-9-5-2-6-10-20)21-11-13-22(14-12-21)24-15-16-25-22;22-20-13-11-19(12-14-20)21(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-10,21H,11-18H2;1-10,19H,11-16H2.
What are the key properties of 4-(dibenzylamino)cyclohexan-1-one;N,N-dibenzyl-1,4-dioxaspiro[4.5]decan-8-amine?
4-(dibenzylamino)cyclohexan-1-one;N,N-dibenzyl-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 630.87 g/mol, XLogP of 8.57, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibenzylamino)cyclohexan-1-one;N,N-dibenzyl-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 159434251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).