2-hydroxy-N-[[(1S,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-5-methylbenzamide

C18H27NO3 — CID 70694686

IUPAC2-hydroxy-N-[[(1S,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-5-methylbenzamide
SMILESCc1ccc(O)c(C(=O)NC[C@]2(C)C[C@H](O)CC(C)(C)C2)c1
InChIInChI=1S/C18H27NO3/c1-12-5-6-15(21)14(7-12)16(22)19-11-18(4)9-13(20)8-17(2,3)10-18/h5-7,13,20-21H,8-11H2,1-4H3,(H,19,22)/t13-,18-/m1/s1
InChIKeyKKAWWXZKEJBVTJ-FZKQIMNGSA-N
MW305.42 g/mol
LogP3.01
Rot. Bonds3

About 2-hydroxy-N-[[(1S,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-5-methylbenzamide

2-hydroxy-N-[[(1S,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-5-methylbenzamide (PubChem CID 70694686) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-hydroxy-N-[[(1S,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-5-methylbenzamide.

Molecular Properties

Compound Name2-hydroxy-N-[[(1S,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-5-methylbenzamide
PubChem CID70694686
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-hydroxy-N-[[(1S,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-5-methylbenzamide
SMILESCc1ccc(O)c(C(=O)NC[C@]2(C)C[C@H](O)CC(C)(C)C2)c1
InChIInChI=1S/C18H27NO3/c1-12-5-6-15(21)14(7-12)16(22)19-11-18(4)9-13(20)8-17(2,3)10-18/h5-7,13,20-21H,8-11H2,1-4H3,(H,19,22)/t13-,18-/m1/s1
InChIKeyKKAWWXZKEJBVTJ-FZKQIMNGSA-N
XLogP3.01
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[[(1S,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-5-methylbenzamide?
The IUPAC name of 2-hydroxy-N-[[(1S,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-5-methylbenzamide (CID 70694686) is 2-hydroxy-N-[[(1S,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-5-methylbenzamide.
What is the SMILES notation for 2-hydroxy-N-[[(1S,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-5-methylbenzamide?
The canonical SMILES for 2-hydroxy-N-[[(1S,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-5-methylbenzamide is Cc1ccc(O)c(C(=O)NC[C@]2(C)C[C@H](O)CC(C)(C)C2)c1.
What is the InChIKey of 2-hydroxy-N-[[(1S,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-5-methylbenzamide?
The InChIKey is KKAWWXZKEJBVTJ-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H27NO3/c1-12-5-6-15(21)14(7-12)16(22)19-11-18(4)9-13(20)8-17(2,3)10-18/h5-7,13,20-21H,8-11H2,1-4H3,(H,19,22)/t13-,18-/m1/s1.
What are the key properties of 2-hydroxy-N-[[(1S,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-5-methylbenzamide?
2-hydroxy-N-[[(1S,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-5-methylbenzamide has a molecular weight of 305.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[[(1S,5R)-5-hydroxy-1,3,3-trimethylcyclohexyl]methyl]-5-methylbenzamide is sourced from PubChem (CID 70694686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).