1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea

C18H32N4O2 — CID 96569239

IUPAC1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea
SMILESCOCCn1nc(C)c(CNC(=O)NC2[C@H](C)CCC[C@H]2C)c1C
InChIInChI=1S/C18H32N4O2/c1-12-7-6-8-13(2)17(12)20-18(23)19-11-16-14(3)21-22(15(16)4)9-10-24-5/h12-13,17H,6-11H2,1-5H3,(H2,19,20,23)/t12-,13-/m1/s1
InChIKeyFSZVAWAXSITPJK-CHWSQXEVSA-N
MW336.48 g/mol
LogP2.77
Rot. Bonds6

About 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea

1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea (PubChem CID 96569239) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea
PubChem CID96569239
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea
SMILESCOCCn1nc(C)c(CNC(=O)NC2[C@H](C)CCC[C@H]2C)c1C
InChIInChI=1S/C18H32N4O2/c1-12-7-6-8-13(2)17(12)20-18(23)19-11-16-14(3)21-22(15(16)4)9-10-24-5/h12-13,17H,6-11H2,1-5H3,(H2,19,20,23)/t12-,13-/m1/s1
InChIKeyFSZVAWAXSITPJK-CHWSQXEVSA-N
XLogP2.77
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea?
The IUPAC name of 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea (CID 96569239) is 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea is COCCn1nc(C)c(CNC(=O)NC2[C@H](C)CCC[C@H]2C)c1C.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea?
The InChIKey is FSZVAWAXSITPJK-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-12-7-6-8-13(2)17(12)20-18(23)19-11-16-14(3)21-22(15(16)4)9-10-24-5/h12-13,17H,6-11H2,1-5H3,(H2,19,20,23)/t12-,13-/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea?
1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea has a molecular weight of 336.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-2,6-dimethylcyclohexyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]urea is sourced from PubChem (CID 96569239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).