13-chloro-2-[1-(2-ethylbutyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C25H31ClN2 — CID 155539495

IUPAC13-chloro-2-[1-(2-ethylbutyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCCC(CC)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H31ClN2/c1-3-18(4-2)17-28-14-11-19(12-15-28)24-23-10-9-22(26)16-21(23)8-7-20-6-5-13-27-25(20)24/h5-6,9-10,13,16,18H,3-4,7-8,11-12,14-15,17H2,1-2H3
InChIKeyIZKBXKDGMGZXMI-UHFFFAOYSA-N
MW394.99 g/mol
LogP6.17
Rot. Bonds4

About 13-chloro-2-[1-(2-ethylbutyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

13-chloro-2-[1-(2-ethylbutyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 155539495) has the molecular formula C25H31ClN2 and a molecular weight of 394.99 g/mol. Its IUPAC name is 13-chloro-2-[1-(2-ethylbutyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name13-chloro-2-[1-(2-ethylbutyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID155539495
Molecular FormulaC25H31ClN2
Molecular Weight394.99 g/mol
Exact Mass394.22
IUPAC Name13-chloro-2-[1-(2-ethylbutyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESCCC(CC)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C25H31ClN2/c1-3-18(4-2)17-28-14-11-19(12-15-28)24-23-10-9-22(26)16-21(23)8-7-20-6-5-13-27-25(20)24/h5-6,9-10,13,16,18H,3-4,7-8,11-12,14-15,17H2,1-2H3
InChIKeyIZKBXKDGMGZXMI-UHFFFAOYSA-N
XLogP6.17
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.99
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13-chloro-2-[1-(2-ethylbutyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-[1-(2-ethylbutyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 13-chloro-2-[1-(2-ethylbutyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 155539495) is 13-chloro-2-[1-(2-ethylbutyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 13-chloro-2-[1-(2-ethylbutyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 13-chloro-2-[1-(2-ethylbutyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is CCC(CC)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 13-chloro-2-[1-(2-ethylbutyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is IZKBXKDGMGZXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2/c1-3-18(4-2)17-28-14-11-19(12-15-28)24-23-10-9-22(26)16-21(23)8-7-20-6-5-13-27-25(20)24/h5-6,9-10,13,16,18H,3-4,7-8,11-12,14-15,17H2,1-2H3.
What are the key properties of 13-chloro-2-[1-(2-ethylbutyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
13-chloro-2-[1-(2-ethylbutyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 394.99 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-[1-(2-ethylbutyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 155539495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).