1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea

C28H52N4O2 — CID 27210531

IUPAC1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
SMILESCC1(C)C[C@H](NC(=O)NC2CCCCCCC2)C[C@](C)(CNC(=O)NC2CCCCCCC2)C1
InChIInChI=1S/C28H52N4O2/c1-27(2)18-24(32-26(34)31-23-16-12-8-5-9-13-17-23)19-28(3,20-27)21-29-25(33)30-22-14-10-6-4-7-11-15-22/h22-24H,4-21H2,1-3H3,(H2,29,30,33)(H2,31,32,34)/t24-,28-/m0/s1
InChIKeyVOCWPTWPKRAUBR-CUBQBAPOSA-N
MW476.75 g/mol
LogP6.40
Rot. Bonds5

About 1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea

1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea (PubChem CID 27210531) has the molecular formula C28H52N4O2 and a molecular weight of 476.75 g/mol. Its IUPAC name is 1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea.

Molecular Properties

Compound Name1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
PubChem CID27210531
Molecular FormulaC28H52N4O2
Molecular Weight476.75 g/mol
Exact Mass476.41
IUPAC Name1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
SMILESCC1(C)C[C@H](NC(=O)NC2CCCCCCC2)C[C@](C)(CNC(=O)NC2CCCCCCC2)C1
InChIInChI=1S/C28H52N4O2/c1-27(2)18-24(32-26(34)31-23-16-12-8-5-9-13-17-23)19-28(3,20-27)21-29-25(33)30-22-14-10-6-4-7-11-15-22/h22-24H,4-21H2,1-3H3,(H2,29,30,33)(H2,31,32,34)/t24-,28-/m0/s1
InChIKeyVOCWPTWPKRAUBR-CUBQBAPOSA-N
XLogP6.40
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.75
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea with MolForge

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Related Compounds

1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea
CID 101410739
1-cyclohexyl-3-[(1-methylcyclobutyl)methyl]urea
CID 103735099
1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 102304499
3-cyclohexyl-N-[[(1R,5S)-5-(3-cyclohexylpropanoylamino)-1,3,3-trimethylcyclohexyl]methyl]propanamide
CID 6959109
1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
CID 156847269
3-cyclohexyl-N-[[(1R,5R)-5-(3-cyclohexylpropanoylamino)-1,3,3-trimethylcyclohexyl]methyl]propanamide
CID 6959107
3-cyclohexyl-N-[[5-(3-cyclohexylpropanoylamino)-1,3,3-trimethylcyclohexyl]methyl]propanamide
CID 4266172
1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea
CID 144717418
1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
CID 59782302
N-[[(1R,5R)-1,3,3-trimethyl-5-(propanoylamino)cyclohexyl]methyl]propanamide
CID 40571304
1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea
CID 40518124
1-cyclobutyl-3-[(3-methyloxetan-3-yl)methyl]urea
CID 115624335

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea?
The IUPAC name of 1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea (CID 27210531) is 1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea.
What is the SMILES notation for 1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea?
The canonical SMILES for 1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea is CC1(C)C[C@H](NC(=O)NC2CCCCCCC2)C[C@](C)(CNC(=O)NC2CCCCCCC2)C1.
What is the InChIKey of 1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea?
The InChIKey is VOCWPTWPKRAUBR-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H52N4O2/c1-27(2)18-24(32-26(34)31-23-16-12-8-5-9-13-17-23)19-28(3,20-27)21-29-25(33)30-22-14-10-6-4-7-11-15-22/h22-24H,4-21H2,1-3H3,(H2,29,30,33)(H2,31,32,34)/t24-,28-/m0/s1.
What are the key properties of 1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea?
1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea has a molecular weight of 476.75 g/mol, XLogP of 6.40, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea is sourced from PubChem (CID 27210531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).