N,N-diethyl-3-[[2-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]phenyl]methyl]benzamide

C33H40N4O3 — CID 22380721

IUPACN,N-diethyl-3-[[2-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]phenyl]methyl]benzamide
SMILESCCN(CC)C(=O)c1cccc(Cc2ccccc2OCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)c1
InChIInChI=1S/C33H40N4O3/c1-3-36(4-2)31(38)28-13-10-11-26(24-28)23-27-12-8-9-16-30(27)40-22-21-35-19-17-33(18-20-35)32(39)34-25-37(33)29-14-6-5-7-15-29/h5-16,24H,3-4,17-23,25H2,1-2H3,(H,34,39)
InChIKeyXSNLCIJSUSFAIA-UHFFFAOYSA-N
MW540.71 g/mol
LogP4.57
Rot. Bonds10

About N,N-diethyl-3-[[2-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]phenyl]methyl]benzamide

N,N-diethyl-3-[[2-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]phenyl]methyl]benzamide (PubChem CID 22380721) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is N,N-diethyl-3-[[2-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[2-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]phenyl]methyl]benzamide
PubChem CID22380721
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC NameN,N-diethyl-3-[[2-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]phenyl]methyl]benzamide
SMILESCCN(CC)C(=O)c1cccc(Cc2ccccc2OCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)c1
InChIInChI=1S/C33H40N4O3/c1-3-36(4-2)31(38)28-13-10-11-26(24-28)23-27-12-8-9-16-30(27)40-22-21-35-19-17-33(18-20-35)32(39)34-25-37(33)29-14-6-5-7-15-29/h5-16,24H,3-4,17-23,25H2,1-2H3,(H,34,39)
InChIKeyXSNLCIJSUSFAIA-UHFFFAOYSA-N
XLogP4.57
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[2-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]phenyl]methyl]benzamide?
The IUPAC name of N,N-diethyl-3-[[2-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]phenyl]methyl]benzamide (CID 22380721) is N,N-diethyl-3-[[2-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]phenyl]methyl]benzamide.
What is the SMILES notation for N,N-diethyl-3-[[2-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]phenyl]methyl]benzamide?
The canonical SMILES for N,N-diethyl-3-[[2-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]phenyl]methyl]benzamide is CCN(CC)C(=O)c1cccc(Cc2ccccc2OCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)c1.
What is the InChIKey of N,N-diethyl-3-[[2-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]phenyl]methyl]benzamide?
The InChIKey is XSNLCIJSUSFAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-3-36(4-2)31(38)28-13-10-11-26(24-28)23-27-12-8-9-16-30(27)40-22-21-35-19-17-33(18-20-35)32(39)34-25-37(33)29-14-6-5-7-15-29/h5-16,24H,3-4,17-23,25H2,1-2H3,(H,34,39).
What are the key properties of N,N-diethyl-3-[[2-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]phenyl]methyl]benzamide?
N,N-diethyl-3-[[2-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]phenyl]methyl]benzamide has a molecular weight of 540.71 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[2-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethoxy]phenyl]methyl]benzamide is sourced from PubChem (CID 22380721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).