1-(1-cyanocyclooctyl)-3-propan-2-ylurea

C13H23N3O — CID 61124743

IUPAC1-(1-cyanocyclooctyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1(C#N)CCCCCCC1
InChIInChI=1S/C13H23N3O/c1-11(2)15-12(17)16-13(10-14)8-6-4-3-5-7-9-13/h11H,3-9H2,1-2H3,(H2,15,16,17)
InChIKeyOBEGAFGIMKKQCL-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.70
Rot. Bonds2

About 1-(1-cyanocyclooctyl)-3-propan-2-ylurea

1-(1-cyanocyclooctyl)-3-propan-2-ylurea (PubChem CID 61124743) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-(1-cyanocyclooctyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(1-cyanocyclooctyl)-3-propan-2-ylurea
PubChem CID61124743
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-(1-cyanocyclooctyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1(C#N)CCCCCCC1
InChIInChI=1S/C13H23N3O/c1-11(2)15-12(17)16-13(10-14)8-6-4-3-5-7-9-13/h11H,3-9H2,1-2H3,(H2,15,16,17)
InChIKeyOBEGAFGIMKKQCL-UHFFFAOYSA-N
XLogP2.70
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-(1-cyanocycloheptyl)propanamide
CID 107903353
N-(1-cyanocyclohexyl)-2-methoxypropanamide
CID 112685947
1-(1-cyanocycloheptyl)-3-propylurea
CID 61124420
N-(1-cyanocyclopentyl)propanamide
CID 55029198
1-(1-cyanocyclohexyl)-3-cyclopropylurea
CID 55209173
1-(1-cyanocyclooctyl)-3-cyclopropylurea
CID 62698920
N-(1-cyanocyclooctyl)-2,2-dimethylpropanamide
CID 60968681
N-(1-cyanocycloheptyl)-2,2-difluoroacetamide
CID 103513731
(2R)-N-(1-cyanocyclohexyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9050018
1-(1-cyanocyclopentyl)-3-propylurea
CID 60650300
1-(1-cyanocyclooctyl)-3-cyclohexylurea
CID 61124742
2-methylpropyl N-(1-cyanocycloheptyl)carbamate
CID 61122617

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanocyclooctyl)-3-propan-2-ylurea?
The IUPAC name of 1-(1-cyanocyclooctyl)-3-propan-2-ylurea (CID 61124743) is 1-(1-cyanocyclooctyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(1-cyanocyclooctyl)-3-propan-2-ylurea?
The canonical SMILES for 1-(1-cyanocyclooctyl)-3-propan-2-ylurea is CC(C)NC(=O)NC1(C#N)CCCCCCC1.
What is the InChIKey of 1-(1-cyanocyclooctyl)-3-propan-2-ylurea?
The InChIKey is OBEGAFGIMKKQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-11(2)15-12(17)16-13(10-14)8-6-4-3-5-7-9-13/h11H,3-9H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(1-cyanocyclooctyl)-3-propan-2-ylurea?
1-(1-cyanocyclooctyl)-3-propan-2-ylurea has a molecular weight of 237.35 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanocyclooctyl)-3-propan-2-ylurea is sourced from PubChem (CID 61124743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).