(E)-N-(2-phenoxyethoxy)-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine

C25H35NO2 — CID 15978835

IUPAC(E)-N-(2-phenoxyethoxy)-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine
SMILESC/C(C=C1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C)=N\OCCOc1ccccc1
InChIInChI=1S/C25H35NO2/c1-18(26-28-16-15-27-19-9-6-5-7-10-19)17-22-20-11-12-21-23(20)24(2,3)13-8-14-25(21,22)4/h5-7,9-10,17,20-21,23H,8,11-16H2,1-4H3/b22-17?,26-18+/t20-,21-,23+,25+/m1/s1
InChIKeyLQGLSSKVCCLCSP-WGWCCYHMSA-N
MW381.56 g/mol
LogP6.26
Rot. Bonds6

About (E)-N-(2-phenoxyethoxy)-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine

(E)-N-(2-phenoxyethoxy)-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine (PubChem CID 15978835) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is (E)-N-(2-phenoxyethoxy)-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine.

Molecular Properties

Compound Name(E)-N-(2-phenoxyethoxy)-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine
PubChem CID15978835
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name(E)-N-(2-phenoxyethoxy)-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine
SMILESC/C(C=C1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C)=N\OCCOc1ccccc1
InChIInChI=1S/C25H35NO2/c1-18(26-28-16-15-27-19-9-6-5-7-10-19)17-22-20-11-12-21-23(20)24(2,3)13-8-14-25(21,22)4/h5-7,9-10,17,20-21,23H,8,11-16H2,1-4H3/b22-17?,26-18+/t20-,21-,23+,25+/m1/s1
InChIKeyLQGLSSKVCCLCSP-WGWCCYHMSA-N
XLogP6.26
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-N-(2-phenoxyethoxy)-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine?
The IUPAC name of (E)-N-(2-phenoxyethoxy)-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine (CID 15978835) is (E)-N-(2-phenoxyethoxy)-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine.
What is the SMILES notation for (E)-N-(2-phenoxyethoxy)-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine?
The canonical SMILES for (E)-N-(2-phenoxyethoxy)-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine is C/C(C=C1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C)=N\OCCOc1ccccc1.
What is the InChIKey of (E)-N-(2-phenoxyethoxy)-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine?
The InChIKey is LQGLSSKVCCLCSP-WGWCCYHMSA-N. The full InChI is InChI=1S/C25H35NO2/c1-18(26-28-16-15-27-19-9-6-5-7-10-19)17-22-20-11-12-21-23(20)24(2,3)13-8-14-25(21,22)4/h5-7,9-10,17,20-21,23H,8,11-16H2,1-4H3/b22-17?,26-18+/t20-,21-,23+,25+/m1/s1.
What are the key properties of (E)-N-(2-phenoxyethoxy)-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine?
(E)-N-(2-phenoxyethoxy)-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine has a molecular weight of 381.56 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-phenoxyethoxy)-1-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]propan-2-imine is sourced from PubChem (CID 15978835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).