1-(2-aminocyclohexa-1,5-diene-1-carbonyl)-2-cyclooctyl-4,4-dimethyldiazetidin-3-one

C19H29N3O2 — CID 70892042

IUPAC1-(2-aminocyclohexa-1,5-diene-1-carbonyl)-2-cyclooctyl-4,4-dimethyldiazetidin-3-one
SMILESCC1(C)C(=O)N(C2CCCCCCC2)N1C(=O)C1=C(N)CCC=C1
InChIInChI=1S/C19H29N3O2/c1-19(2)18(24)21(14-10-6-4-3-5-7-11-14)22(19)17(23)15-12-8-9-13-16(15)20/h8,12,14H,3-7,9-11,13,20H2,1-2H3
InChIKeyYFDWLYAWIZZUKI-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.03
Rot. Bonds2

About 1-(2-aminocyclohexa-1,5-diene-1-carbonyl)-2-cyclooctyl-4,4-dimethyldiazetidin-3-one

1-(2-aminocyclohexa-1,5-diene-1-carbonyl)-2-cyclooctyl-4,4-dimethyldiazetidin-3-one (PubChem CID 70892042) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-(2-aminocyclohexa-1,5-diene-1-carbonyl)-2-cyclooctyl-4,4-dimethyldiazetidin-3-one.

Molecular Properties

Compound Name1-(2-aminocyclohexa-1,5-diene-1-carbonyl)-2-cyclooctyl-4,4-dimethyldiazetidin-3-one
PubChem CID70892042
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-(2-aminocyclohexa-1,5-diene-1-carbonyl)-2-cyclooctyl-4,4-dimethyldiazetidin-3-one
SMILESCC1(C)C(=O)N(C2CCCCCCC2)N1C(=O)C1=C(N)CCC=C1
InChIInChI=1S/C19H29N3O2/c1-19(2)18(24)21(14-10-6-4-3-5-7-11-14)22(19)17(23)15-12-8-9-13-16(15)20/h8,12,14H,3-7,9-11,13,20H2,1-2H3
InChIKeyYFDWLYAWIZZUKI-UHFFFAOYSA-N
XLogP3.03
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminocyclohexa-1,5-diene-1-carbonyl)-2-cyclooctyl-4,4-dimethyldiazetidin-3-one?
The IUPAC name of 1-(2-aminocyclohexa-1,5-diene-1-carbonyl)-2-cyclooctyl-4,4-dimethyldiazetidin-3-one (CID 70892042) is 1-(2-aminocyclohexa-1,5-diene-1-carbonyl)-2-cyclooctyl-4,4-dimethyldiazetidin-3-one.
What is the SMILES notation for 1-(2-aminocyclohexa-1,5-diene-1-carbonyl)-2-cyclooctyl-4,4-dimethyldiazetidin-3-one?
The canonical SMILES for 1-(2-aminocyclohexa-1,5-diene-1-carbonyl)-2-cyclooctyl-4,4-dimethyldiazetidin-3-one is CC1(C)C(=O)N(C2CCCCCCC2)N1C(=O)C1=C(N)CCC=C1.
What is the InChIKey of 1-(2-aminocyclohexa-1,5-diene-1-carbonyl)-2-cyclooctyl-4,4-dimethyldiazetidin-3-one?
The InChIKey is YFDWLYAWIZZUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-19(2)18(24)21(14-10-6-4-3-5-7-11-14)22(19)17(23)15-12-8-9-13-16(15)20/h8,12,14H,3-7,9-11,13,20H2,1-2H3.
What are the key properties of 1-(2-aminocyclohexa-1,5-diene-1-carbonyl)-2-cyclooctyl-4,4-dimethyldiazetidin-3-one?
1-(2-aminocyclohexa-1,5-diene-1-carbonyl)-2-cyclooctyl-4,4-dimethyldiazetidin-3-one has a molecular weight of 331.46 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminocyclohexa-1,5-diene-1-carbonyl)-2-cyclooctyl-4,4-dimethyldiazetidin-3-one is sourced from PubChem (CID 70892042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).