9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C25H37N3O3 — CID 134079170

IUPAC9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CCC2(CN(CCOC)CC23CCN(C(=O)c2cc(C)cc(C)c2)CC3)C1=O
InChIInChI=1S/C25H37N3O3/c1-5-27-11-8-25(23(27)30)18-26(12-13-31-4)17-24(25)6-9-28(10-7-24)22(29)21-15-19(2)14-20(3)16-21/h14-16H,5-13,17-18H2,1-4H3
InChIKeyLBGYCRWDVZKPQC-UHFFFAOYSA-N
MW427.59 g/mol
LogP2.73
Rot. Bonds5

About 9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 134079170) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID134079170
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CCC2(CN(CCOC)CC23CCN(C(=O)c2cc(C)cc(C)c2)CC3)C1=O
InChIInChI=1S/C25H37N3O3/c1-5-27-11-8-25(23(27)30)18-26(12-13-31-4)17-24(25)6-9-28(10-7-24)22(29)21-15-19(2)14-20(3)16-21/h14-16H,5-13,17-18H2,1-4H3
InChIKeyLBGYCRWDVZKPQC-UHFFFAOYSA-N
XLogP2.73
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of 9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 134079170) is 9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for 9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for 9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCN1CCC2(CN(CCOC)CC23CCN(C(=O)c2cc(C)cc(C)c2)CC3)C1=O.
What is the InChIKey of 9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is LBGYCRWDVZKPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-5-27-11-8-25(23(27)30)18-26(12-13-31-4)17-24(25)6-9-28(10-7-24)22(29)21-15-19(2)14-20(3)16-21/h14-16H,5-13,17-18H2,1-4H3.
What are the key properties of 9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 427.59 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 134079170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).