2-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonane;(Z)-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]-N'-methylideneprop-2-ene-1,3-diimine

C34H47FN4 — CID 142437562

IUPAC2-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonane;(Z)-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]-N'-methylideneprop-2-ene-1,3-diimine
SMILESC1CCC(CN2CCC3(CCNC3)C2)CC1.[H]/N=C/C(=C\N=C)Cc1ccc(F)cc1-c1ccccc1C(C)C
InChIInChI=1S/C20H21FN2.C14H26N2/c1-14(2)18-6-4-5-7-19(18)20-11-17(21)9-8-16(20)10-15(12-22)13-23-3;1-2-4-13(5-3-1)10-16-9-7-14(12-16)6-8-15-11-14/h4-9,11-14,22H,3,10H2,1-2H3;13,15H,1-12H2/b15-13-,22-12+;
InChIKeyMCSWJQPUJCGCLE-YIGUCQHMSA-N
MW530.78 g/mol
LogP7.64
Rot. Bonds8

About 2-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonane;(Z)-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]-N'-methylideneprop-2-ene-1,3-diimine

2-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonane;(Z)-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]-N'-methylideneprop-2-ene-1,3-diimine (PubChem CID 142437562) has the molecular formula C34H47FN4 and a molecular weight of 530.78 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonane;(Z)-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]-N'-methylideneprop-2-ene-1,3-diimine.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonane;(Z)-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]-N'-methylideneprop-2-ene-1,3-diimine
PubChem CID142437562
Molecular FormulaC34H47FN4
Molecular Weight530.78 g/mol
Exact Mass530.38
IUPAC Name2-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonane;(Z)-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]-N'-methylideneprop-2-ene-1,3-diimine
SMILESC1CCC(CN2CCC3(CCNC3)C2)CC1.[H]/N=C/C(=C\N=C)Cc1ccc(F)cc1-c1ccccc1C(C)C
InChIInChI=1S/C20H21FN2.C14H26N2/c1-14(2)18-6-4-5-7-19(18)20-11-17(21)9-8-16(20)10-15(12-22)13-23-3;1-2-4-13(5-3-1)10-16-9-7-14(12-16)6-8-15-11-14/h4-9,11-14,22H,3,10H2,1-2H3;13,15H,1-12H2/b15-13-,22-12+;
InChIKeyMCSWJQPUJCGCLE-YIGUCQHMSA-N
XLogP7.64
TPSA51.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonane;(Z)-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]-N'-methylideneprop-2-ene-1,3-diimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonane;(Z)-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]-N'-methylideneprop-2-ene-1,3-diimine?
The IUPAC name of 2-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonane;(Z)-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]-N'-methylideneprop-2-ene-1,3-diimine (CID 142437562) is 2-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonane;(Z)-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]-N'-methylideneprop-2-ene-1,3-diimine.
What is the SMILES notation for 2-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonane;(Z)-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]-N'-methylideneprop-2-ene-1,3-diimine?
The canonical SMILES for 2-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonane;(Z)-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]-N'-methylideneprop-2-ene-1,3-diimine is C1CCC(CN2CCC3(CCNC3)C2)CC1.[H]/N=C/C(=C\N=C)Cc1ccc(F)cc1-c1ccccc1C(C)C.
What is the InChIKey of 2-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonane;(Z)-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]-N'-methylideneprop-2-ene-1,3-diimine?
The InChIKey is MCSWJQPUJCGCLE-YIGUCQHMSA-N. The full InChI is InChI=1S/C20H21FN2.C14H26N2/c1-14(2)18-6-4-5-7-19(18)20-11-17(21)9-8-16(20)10-15(12-22)13-23-3;1-2-4-13(5-3-1)10-16-9-7-14(12-16)6-8-15-11-14/h4-9,11-14,22H,3,10H2,1-2H3;13,15H,1-12H2/b15-13-,22-12+;.
What are the key properties of 2-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonane;(Z)-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]-N'-methylideneprop-2-ene-1,3-diimine?
2-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonane;(Z)-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]-N'-methylideneprop-2-ene-1,3-diimine has a molecular weight of 530.78 g/mol, XLogP of 7.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-2,7-diazaspiro[4.4]nonane;(Z)-2-[[4-fluoro-2-(2-propan-2-ylphenyl)phenyl]methyl]-N'-methylideneprop-2-ene-1,3-diimine is sourced from PubChem (CID 142437562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).