2-tert-butyl-6-[[(1R,2R)-2-(pyridin-4-ylmethylideneamino)cyclohexyl]iminomethyl]phenol

C23H29N3O — CID 137294189

IUPAC2-tert-butyl-6-[[(1R,2R)-2-(pyridin-4-ylmethylideneamino)cyclohexyl]iminomethyl]phenol
SMILESCC(C)(C)c1cccc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2ccncc2)c1O
InChIInChI=1S/C23H29N3O/c1-23(2,3)19-8-6-7-18(22(19)27)16-26-21-10-5-4-9-20(21)25-15-17-11-13-24-14-12-17/h6-8,11-16,20-21,27H,4-5,9-10H2,1-3H3/b25-15+,26-16+/t20-,21-/m1/s1
InChIKeySKIJYCJWWSYNCO-RVGXILALSA-N
MW363.51 g/mol
LogP4.93
Rot. Bonds4

About 2-tert-butyl-6-[[(1R,2R)-2-(pyridin-4-ylmethylideneamino)cyclohexyl]iminomethyl]phenol

2-tert-butyl-6-[[(1R,2R)-2-(pyridin-4-ylmethylideneamino)cyclohexyl]iminomethyl]phenol (PubChem CID 137294189) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(1R,2R)-2-(pyridin-4-ylmethylideneamino)cyclohexyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[(1R,2R)-2-(pyridin-4-ylmethylideneamino)cyclohexyl]iminomethyl]phenol
PubChem CID137294189
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name2-tert-butyl-6-[[(1R,2R)-2-(pyridin-4-ylmethylideneamino)cyclohexyl]iminomethyl]phenol
SMILESCC(C)(C)c1cccc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2ccncc2)c1O
InChIInChI=1S/C23H29N3O/c1-23(2,3)19-8-6-7-18(22(19)27)16-26-21-10-5-4-9-20(21)25-15-17-11-13-24-14-12-17/h6-8,11-16,20-21,27H,4-5,9-10H2,1-3H3/b25-15+,26-16+/t20-,21-/m1/s1
InChIKeySKIJYCJWWSYNCO-RVGXILALSA-N
XLogP4.93
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[(1R,2R)-2-(pyridin-4-ylmethylideneamino)cyclohexyl]iminomethyl]phenol?
The IUPAC name of 2-tert-butyl-6-[[(1R,2R)-2-(pyridin-4-ylmethylideneamino)cyclohexyl]iminomethyl]phenol (CID 137294189) is 2-tert-butyl-6-[[(1R,2R)-2-(pyridin-4-ylmethylideneamino)cyclohexyl]iminomethyl]phenol.
What is the SMILES notation for 2-tert-butyl-6-[[(1R,2R)-2-(pyridin-4-ylmethylideneamino)cyclohexyl]iminomethyl]phenol?
The canonical SMILES for 2-tert-butyl-6-[[(1R,2R)-2-(pyridin-4-ylmethylideneamino)cyclohexyl]iminomethyl]phenol is CC(C)(C)c1cccc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2ccncc2)c1O.
What is the InChIKey of 2-tert-butyl-6-[[(1R,2R)-2-(pyridin-4-ylmethylideneamino)cyclohexyl]iminomethyl]phenol?
The InChIKey is SKIJYCJWWSYNCO-RVGXILALSA-N. The full InChI is InChI=1S/C23H29N3O/c1-23(2,3)19-8-6-7-18(22(19)27)16-26-21-10-5-4-9-20(21)25-15-17-11-13-24-14-12-17/h6-8,11-16,20-21,27H,4-5,9-10H2,1-3H3/b25-15+,26-16+/t20-,21-/m1/s1.
What are the key properties of 2-tert-butyl-6-[[(1R,2R)-2-(pyridin-4-ylmethylideneamino)cyclohexyl]iminomethyl]phenol?
2-tert-butyl-6-[[(1R,2R)-2-(pyridin-4-ylmethylideneamino)cyclohexyl]iminomethyl]phenol has a molecular weight of 363.51 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[(1R,2R)-2-(pyridin-4-ylmethylideneamino)cyclohexyl]iminomethyl]phenol is sourced from PubChem (CID 137294189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).