1-[(2-tert-butyloxan-3-yl)methyl]-3-(2,4-dimethylcyclohexyl)urea

C19H36N2O2 — CID 91643003

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-3-(2,4-dimethylcyclohexyl)urea
SMILESCC1CCC(NC(=O)NCC2CCCOC2C(C)(C)C)C(C)C1
InChIInChI=1S/C19H36N2O2/c1-13-8-9-16(14(2)11-13)21-18(22)20-12-15-7-6-10-23-17(15)19(3,4)5/h13-17H,6-12H2,1-5H3,(H2,20,21,22)
InChIKeySLOUWQDBASJKHA-UHFFFAOYSA-N
MW324.51 g/mol
LogP3.95
Rot. Bonds3

About 1-[(2-tert-butyloxan-3-yl)methyl]-3-(2,4-dimethylcyclohexyl)urea

1-[(2-tert-butyloxan-3-yl)methyl]-3-(2,4-dimethylcyclohexyl)urea (PubChem CID 91643003) has the molecular formula C19H36N2O2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-3-(2,4-dimethylcyclohexyl)urea.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-3-(2,4-dimethylcyclohexyl)urea
PubChem CID91643003
Molecular FormulaC19H36N2O2
Molecular Weight324.51 g/mol
Exact Mass324.28
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-3-(2,4-dimethylcyclohexyl)urea
SMILESCC1CCC(NC(=O)NCC2CCCOC2C(C)(C)C)C(C)C1
InChIInChI=1S/C19H36N2O2/c1-13-8-9-16(14(2)11-13)21-18(22)20-12-15-7-6-10-23-17(15)19(3,4)5/h13-17H,6-12H2,1-5H3,(H2,20,21,22)
InChIKeySLOUWQDBASJKHA-UHFFFAOYSA-N
XLogP3.95
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(2,4-dimethylcyclohexyl)urea?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(2,4-dimethylcyclohexyl)urea (CID 91643003) is 1-[(2-tert-butyloxan-3-yl)methyl]-3-(2,4-dimethylcyclohexyl)urea.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-3-(2,4-dimethylcyclohexyl)urea?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-3-(2,4-dimethylcyclohexyl)urea is CC1CCC(NC(=O)NCC2CCCOC2C(C)(C)C)C(C)C1.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(2,4-dimethylcyclohexyl)urea?
The InChIKey is SLOUWQDBASJKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O2/c1-13-8-9-16(14(2)11-13)21-18(22)20-12-15-7-6-10-23-17(15)19(3,4)5/h13-17H,6-12H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-3-(2,4-dimethylcyclohexyl)urea?
1-[(2-tert-butyloxan-3-yl)methyl]-3-(2,4-dimethylcyclohexyl)urea has a molecular weight of 324.51 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-3-(2,4-dimethylcyclohexyl)urea is sourced from PubChem (CID 91643003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).