3-[3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea

C16H32N4O2 — CID 21155941

IUPAC3-[3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCC1(C)CC(NC(=O)N(C)C)CC(C)(C)C1
InChIInChI=1S/C16H32N4O2/c1-15(2)8-12(18-14(22)20(6)7)9-16(3,10-15)11-17-13(21)19(4)5/h12H,8-11H2,1-7H3,(H,17,21)(H,18,22)
InChIKeyUZEZQRZYPITAFY-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.11
Rot. Bonds3

About 3-[3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea

3-[3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea (PubChem CID 21155941) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 3-[3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea
PubChem CID21155941
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Name3-[3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCC1(C)CC(NC(=O)N(C)C)CC(C)(C)C1
InChIInChI=1S/C16H32N4O2/c1-15(2)8-12(18-14(22)20(6)7)9-16(3,10-15)11-17-13(21)19(4)5/h12H,8-11H2,1-7H3,(H,17,21)(H,18,22)
InChIKeyUZEZQRZYPITAFY-UHFFFAOYSA-N
XLogP2.11
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea?
The IUPAC name of 3-[3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea (CID 21155941) is 3-[3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea?
The canonical SMILES for 3-[3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea is CN(C)C(=O)NCC1(C)CC(NC(=O)N(C)C)CC(C)(C)C1.
What is the InChIKey of 3-[3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea?
The InChIKey is UZEZQRZYPITAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-15(2)8-12(18-14(22)20(6)7)9-16(3,10-15)11-17-13(21)19(4)5/h12H,8-11H2,1-7H3,(H,17,21)(H,18,22).
What are the key properties of 3-[3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea?
3-[3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea has a molecular weight of 312.46 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 21155941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).