3-[3-[(dimethylamino)methyl]-1,2,2-trimethylcyclohexyl]-1,1-dimethylurea

C15H31N3O — CID 175451326

IUPAC3-[3-[(dimethylamino)methyl]-1,2,2-trimethylcyclohexyl]-1,1-dimethylurea
SMILESCN(C)CC1CCCC(C)(NC(=O)N(C)C)C1(C)C
InChIInChI=1S/C15H31N3O/c1-14(2)12(11-17(4)5)9-8-10-15(14,3)16-13(19)18(6)7/h12H,8-11H2,1-7H3,(H,16,19)
InChIKeyNGDINFQWZXEGRL-UHFFFAOYSA-N
MW269.43 g/mol
LogP2.40
Rot. Bonds3

About 3-[3-[(dimethylamino)methyl]-1,2,2-trimethylcyclohexyl]-1,1-dimethylurea

3-[3-[(dimethylamino)methyl]-1,2,2-trimethylcyclohexyl]-1,1-dimethylurea (PubChem CID 175451326) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-1,2,2-trimethylcyclohexyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]-1,2,2-trimethylcyclohexyl]-1,1-dimethylurea
PubChem CID175451326
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Name3-[3-[(dimethylamino)methyl]-1,2,2-trimethylcyclohexyl]-1,1-dimethylurea
SMILESCN(C)CC1CCCC(C)(NC(=O)N(C)C)C1(C)C
InChIInChI=1S/C15H31N3O/c1-14(2)12(11-17(4)5)9-8-10-15(14,3)16-13(19)18(6)7/h12H,8-11H2,1-7H3,(H,16,19)
InChIKeyNGDINFQWZXEGRL-UHFFFAOYSA-N
XLogP2.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]-1,2,2-trimethylcyclohexyl]-1,1-dimethylurea?
The IUPAC name of 3-[3-[(dimethylamino)methyl]-1,2,2-trimethylcyclohexyl]-1,1-dimethylurea (CID 175451326) is 3-[3-[(dimethylamino)methyl]-1,2,2-trimethylcyclohexyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-1,2,2-trimethylcyclohexyl]-1,1-dimethylurea?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]-1,2,2-trimethylcyclohexyl]-1,1-dimethylurea is CN(C)CC1CCCC(C)(NC(=O)N(C)C)C1(C)C.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]-1,2,2-trimethylcyclohexyl]-1,1-dimethylurea?
The InChIKey is NGDINFQWZXEGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O/c1-14(2)12(11-17(4)5)9-8-10-15(14,3)16-13(19)18(6)7/h12H,8-11H2,1-7H3,(H,16,19).
What are the key properties of 3-[3-[(dimethylamino)methyl]-1,2,2-trimethylcyclohexyl]-1,1-dimethylurea?
3-[3-[(dimethylamino)methyl]-1,2,2-trimethylcyclohexyl]-1,1-dimethylurea has a molecular weight of 269.43 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]-1,2,2-trimethylcyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 175451326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).