trans-(E,5R,6R)-5-[2-(4-ethylphenyl)ethyl]-N-methoxy-2,2-dimethyl-6-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-imine

C22H32N4O — CID 10067630

IUPACtrans-(E,5R,6R)-5-[2-(4-ethylphenyl)ethyl]-N-methoxy-2,2-dimethyl-6-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-imine
SMILESCCc1ccc(CC[C@@H]2CCC(C)(C)/C(=N/OC)[C@H]2Cn2cncn2)cc1
InChIInChI=1S/C22H32N4O/c1-5-17-6-8-18(9-7-17)10-11-19-12-13-22(2,3)21(25-27-4)20(19)14-26-16-23-15-24-26/h6-9,15-16,19-20H,5,10-14H2,1-4H3/b25-21+/t19-,20+/m1/s1
InChIKeyUEZRAWYLSFCAHI-VTWZHPSESA-N
MW368.53 g/mol
LogP4.53
Rot. Bonds7

About trans-(E,5R,6R)-5-[2-(4-ethylphenyl)ethyl]-N-methoxy-2,2-dimethyl-6-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-imine

trans-(E,5R,6R)-5-[2-(4-ethylphenyl)ethyl]-N-methoxy-2,2-dimethyl-6-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-imine (PubChem CID 10067630) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is trans-(E,5R,6R)-5-[2-(4-ethylphenyl)ethyl]-N-methoxy-2,2-dimethyl-6-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-imine.

Molecular Properties

Compound Nametrans-(E,5R,6R)-5-[2-(4-ethylphenyl)ethyl]-N-methoxy-2,2-dimethyl-6-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-imine
PubChem CID10067630
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Nametrans-(E,5R,6R)-5-[2-(4-ethylphenyl)ethyl]-N-methoxy-2,2-dimethyl-6-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-imine
SMILESCCc1ccc(CC[C@@H]2CCC(C)(C)/C(=N/OC)[C@H]2Cn2cncn2)cc1
InChIInChI=1S/C22H32N4O/c1-5-17-6-8-18(9-7-17)10-11-19-12-13-22(2,3)21(25-27-4)20(19)14-26-16-23-15-24-26/h6-9,15-16,19-20H,5,10-14H2,1-4H3/b25-21+/t19-,20+/m1/s1
InChIKeyUEZRAWYLSFCAHI-VTWZHPSESA-N
XLogP4.53
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(E,5R,6R)-5-[2-(4-ethylphenyl)ethyl]-N-methoxy-2,2-dimethyl-6-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-imine?
The IUPAC name of trans-(E,5R,6R)-5-[2-(4-ethylphenyl)ethyl]-N-methoxy-2,2-dimethyl-6-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-imine (CID 10067630) is trans-(E,5R,6R)-5-[2-(4-ethylphenyl)ethyl]-N-methoxy-2,2-dimethyl-6-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-imine.
What is the SMILES notation for trans-(E,5R,6R)-5-[2-(4-ethylphenyl)ethyl]-N-methoxy-2,2-dimethyl-6-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-imine?
The canonical SMILES for trans-(E,5R,6R)-5-[2-(4-ethylphenyl)ethyl]-N-methoxy-2,2-dimethyl-6-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-imine is CCc1ccc(CC[C@@H]2CCC(C)(C)/C(=N/OC)[C@H]2Cn2cncn2)cc1.
What is the InChIKey of trans-(E,5R,6R)-5-[2-(4-ethylphenyl)ethyl]-N-methoxy-2,2-dimethyl-6-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-imine?
The InChIKey is UEZRAWYLSFCAHI-VTWZHPSESA-N. The full InChI is InChI=1S/C22H32N4O/c1-5-17-6-8-18(9-7-17)10-11-19-12-13-22(2,3)21(25-27-4)20(19)14-26-16-23-15-24-26/h6-9,15-16,19-20H,5,10-14H2,1-4H3/b25-21+/t19-,20+/m1/s1.
What are the key properties of trans-(E,5R,6R)-5-[2-(4-ethylphenyl)ethyl]-N-methoxy-2,2-dimethyl-6-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-imine?
trans-(E,5R,6R)-5-[2-(4-ethylphenyl)ethyl]-N-methoxy-2,2-dimethyl-6-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-imine has a molecular weight of 368.53 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(E,5R,6R)-5-[2-(4-ethylphenyl)ethyl]-N-methoxy-2,2-dimethyl-6-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-imine is sourced from PubChem (CID 10067630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).