1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea

C22H36N6O2 — CID 4134451

IUPAC1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea
SMILESN#CCCN(CCN(CCC#N)C(=O)NC1CCCCC1)C(=O)NC1CCCCC1
InChIInChI=1S/C22H36N6O2/c23-13-7-15-27(21(29)25-19-9-3-1-4-10-19)17-18-28(16-8-14-24)22(30)26-20-11-5-2-6-12-20/h19-20H,1-12,15-18H2,(H,25,29)(H,26,30)
InChIKeySZRARLXMHCEYDQ-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.50
Rot. Bonds9

About 1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea

1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea (PubChem CID 4134451) has the molecular formula C22H36N6O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea
PubChem CID4134451
Molecular FormulaC22H36N6O2
Molecular Weight416.57 g/mol
Exact Mass416.29
IUPAC Name1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea
SMILESN#CCCN(CCN(CCC#N)C(=O)NC1CCCCC1)C(=O)NC1CCCCC1
InChIInChI=1S/C22H36N6O2/c23-13-7-15-27(21(29)25-19-9-3-1-4-10-19)17-18-28(16-8-14-24)22(30)26-20-11-5-2-6-12-20/h19-20H,1-12,15-18H2,(H,25,29)(H,26,30)
InChIKeySZRARLXMHCEYDQ-UHFFFAOYSA-N
XLogP3.50
TPSA112.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea with MolForge

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Related Compounds

1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea
CID 4685266
1,1-bis(cyanomethyl)-3-cyclopentylurea
CID 116653843
1-(2-cyanoethyl)-3-cyclohexyl-1-propan-2-ylurea
CID 54949286
3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-propylurea
CID 113231661
2-[2-cyanoethyl(ethyl)amino]-N-cyclohexylacetamide
CID 54992919
2-[2-cyanoethyl(propan-2-yl)amino]-N-cyclohexylpropanamide
CID 54996933
1-(2-cyanoethyl)-3-cyclobutyl-1-phenylurea
CID 116654007
1-butyl-3-cyclopentyl-1-propylurea
CID 108902721
N,N-bis(2-cyanoethyl)-2-[cyclohexyl(methyl)amino]acetamide
CID 86910482
2-cyano-N-cyclopentylacetamide
CID 5093205
3-cyclopentyl-1,1-bis(prop-2-enyl)urea
CID 108902716
2-[(2-amino-2-oxoethyl)-(cyclooctylcarbamoyl)amino]acetic acid
CID 107437429

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea?
The IUPAC name of 1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea (CID 4134451) is 1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea?
The canonical SMILES for 1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea is N#CCCN(CCN(CCC#N)C(=O)NC1CCCCC1)C(=O)NC1CCCCC1.
What is the InChIKey of 1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea?
The InChIKey is SZRARLXMHCEYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2/c23-13-7-15-27(21(29)25-19-9-3-1-4-10-19)17-18-28(16-8-14-24)22(30)26-20-11-5-2-6-12-20/h19-20H,1-12,15-18H2,(H,25,29)(H,26,30).
What are the key properties of 1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea?
1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea has a molecular weight of 416.57 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea is sourced from PubChem (CID 4134451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).