1-[6-[C-methyl-N-[(2S)-2-propan-2-ylcyclohexyl]carbonimidoyl]-2-pyridinyl]-N-[(2R)-2-propan-2-ylcyclohexyl]ethanimine

C27H43N3 — CID 140875240

IUPAC1-[6-[C-methyl-N-[(2S)-2-propan-2-ylcyclohexyl]carbonimidoyl]-2-pyridinyl]-N-[(2R)-2-propan-2-ylcyclohexyl]ethanimine
SMILESC/C(=N\C1CCCC[C@@H]1C(C)C)c1cccc(/C(C)=N/C2CCCC[C@H]2C(C)C)n1
InChIInChI=1S/C27H43N3/c1-18(2)22-12-7-9-14-26(22)28-20(5)24-16-11-17-25(30-24)21(6)29-27-15-10-8-13-23(27)19(3)4/h11,16-19,22-23,26-27H,7-10,12-15H2,1-6H3/b28-20+,29-21+/t22-,23+,26?,27?
InChIKeyHPERGSQQFMQUQA-SVKKLPLCSA-N
MW409.66 g/mol
LogP7.13
Rot. Bonds6

About 1-[6-[C-methyl-N-[(2S)-2-propan-2-ylcyclohexyl]carbonimidoyl]-2-pyridinyl]-N-[(2R)-2-propan-2-ylcyclohexyl]ethanimine

1-[6-[C-methyl-N-[(2S)-2-propan-2-ylcyclohexyl]carbonimidoyl]-2-pyridinyl]-N-[(2R)-2-propan-2-ylcyclohexyl]ethanimine (PubChem CID 140875240) has the molecular formula C27H43N3 and a molecular weight of 409.66 g/mol. Its IUPAC name is 1-[6-[C-methyl-N-[(2S)-2-propan-2-ylcyclohexyl]carbonimidoyl]-2-pyridinyl]-N-[(2R)-2-propan-2-ylcyclohexyl]ethanimine.

Molecular Properties

Compound Name1-[6-[C-methyl-N-[(2S)-2-propan-2-ylcyclohexyl]carbonimidoyl]-2-pyridinyl]-N-[(2R)-2-propan-2-ylcyclohexyl]ethanimine
PubChem CID140875240
Molecular FormulaC27H43N3
Molecular Weight409.66 g/mol
Exact Mass409.35
IUPAC Name1-[6-[C-methyl-N-[(2S)-2-propan-2-ylcyclohexyl]carbonimidoyl]-2-pyridinyl]-N-[(2R)-2-propan-2-ylcyclohexyl]ethanimine
SMILESC/C(=N\C1CCCC[C@@H]1C(C)C)c1cccc(/C(C)=N/C2CCCC[C@H]2C(C)C)n1
InChIInChI=1S/C27H43N3/c1-18(2)22-12-7-9-14-26(22)28-20(5)24-16-11-17-25(30-24)21(6)29-27-15-10-8-13-23(27)19(3)4/h11,16-19,22-23,26-27H,7-10,12-15H2,1-6H3/b28-20+,29-21+/t22-,23+,26?,27?
InChIKeyHPERGSQQFMQUQA-SVKKLPLCSA-N
XLogP7.13
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[6-[C-methyl-N-[(2S)-2-propan-2-ylcyclohexyl]carbonimidoyl]-2-pyridinyl]-N-[(2R)-2-propan-2-ylcyclohexyl]ethanimine?
The IUPAC name of 1-[6-[C-methyl-N-[(2S)-2-propan-2-ylcyclohexyl]carbonimidoyl]-2-pyridinyl]-N-[(2R)-2-propan-2-ylcyclohexyl]ethanimine (CID 140875240) is 1-[6-[C-methyl-N-[(2S)-2-propan-2-ylcyclohexyl]carbonimidoyl]-2-pyridinyl]-N-[(2R)-2-propan-2-ylcyclohexyl]ethanimine.
What is the SMILES notation for 1-[6-[C-methyl-N-[(2S)-2-propan-2-ylcyclohexyl]carbonimidoyl]-2-pyridinyl]-N-[(2R)-2-propan-2-ylcyclohexyl]ethanimine?
The canonical SMILES for 1-[6-[C-methyl-N-[(2S)-2-propan-2-ylcyclohexyl]carbonimidoyl]-2-pyridinyl]-N-[(2R)-2-propan-2-ylcyclohexyl]ethanimine is C/C(=N\C1CCCC[C@@H]1C(C)C)c1cccc(/C(C)=N/C2CCCC[C@H]2C(C)C)n1.
What is the InChIKey of 1-[6-[C-methyl-N-[(2S)-2-propan-2-ylcyclohexyl]carbonimidoyl]-2-pyridinyl]-N-[(2R)-2-propan-2-ylcyclohexyl]ethanimine?
The InChIKey is HPERGSQQFMQUQA-SVKKLPLCSA-N. The full InChI is InChI=1S/C27H43N3/c1-18(2)22-12-7-9-14-26(22)28-20(5)24-16-11-17-25(30-24)21(6)29-27-15-10-8-13-23(27)19(3)4/h11,16-19,22-23,26-27H,7-10,12-15H2,1-6H3/b28-20+,29-21+/t22-,23+,26?,27?.
What are the key properties of 1-[6-[C-methyl-N-[(2S)-2-propan-2-ylcyclohexyl]carbonimidoyl]-2-pyridinyl]-N-[(2R)-2-propan-2-ylcyclohexyl]ethanimine?
1-[6-[C-methyl-N-[(2S)-2-propan-2-ylcyclohexyl]carbonimidoyl]-2-pyridinyl]-N-[(2R)-2-propan-2-ylcyclohexyl]ethanimine has a molecular weight of 409.66 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[C-methyl-N-[(2S)-2-propan-2-ylcyclohexyl]carbonimidoyl]-2-pyridinyl]-N-[(2R)-2-propan-2-ylcyclohexyl]ethanimine is sourced from PubChem (CID 140875240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).