N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-3,4-difluorobenzamide

C20H28F2N2O3 — CID 20527619

IUPACN-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-3,4-difluorobenzamide
SMILESCCN(CC)C1(CNC(=O)c2ccc(F)c(F)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C20H28F2N2O3/c1-3-24(4-2)19(7-9-20(10-8-19)26-11-12-27-20)14-23-18(25)15-5-6-16(21)17(22)13-15/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,23,25)
InChIKeyMBFHFMBWZBVXMX-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.09
Rot. Bonds6

About N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-3,4-difluorobenzamide

N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-3,4-difluorobenzamide (PubChem CID 20527619) has the molecular formula C20H28F2N2O3 and a molecular weight of 382.45 g/mol. Its IUPAC name is N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-3,4-difluorobenzamide
PubChem CID20527619
Molecular FormulaC20H28F2N2O3
Molecular Weight382.45 g/mol
Exact Mass382.21
IUPAC NameN-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-3,4-difluorobenzamide
SMILESCCN(CC)C1(CNC(=O)c2ccc(F)c(F)c2)CCC2(CC1)OCCO2
InChIInChI=1S/C20H28F2N2O3/c1-3-24(4-2)19(7-9-20(10-8-19)26-11-12-27-20)14-23-18(25)15-5-6-16(21)17(22)13-15/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,23,25)
InChIKeyMBFHFMBWZBVXMX-UHFFFAOYSA-N
XLogP3.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-3,4-difluorobenzamide?
The IUPAC name of N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-3,4-difluorobenzamide (CID 20527619) is N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-3,4-difluorobenzamide is CCN(CC)C1(CNC(=O)c2ccc(F)c(F)c2)CCC2(CC1)OCCO2.
What is the InChIKey of N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-3,4-difluorobenzamide?
The InChIKey is MBFHFMBWZBVXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F2N2O3/c1-3-24(4-2)19(7-9-20(10-8-19)26-11-12-27-20)14-23-18(25)15-5-6-16(21)17(22)13-15/h5-6,13H,3-4,7-12,14H2,1-2H3,(H,23,25).
What are the key properties of N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-3,4-difluorobenzamide?
N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-3,4-difluorobenzamide has a molecular weight of 382.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(diethylamino)-1,4-dioxaspiro[4.5]decan-8-yl]methyl]-3,4-difluorobenzamide is sourced from PubChem (CID 20527619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).