4-(2-ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide

C16H21NO-2 — CID 91077745

IUPAC4-(2-ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide
SMILESC=c1cc(OC)cc(CC)c1=C1[CH-]CN([CH2-])CC1
InChIInChI=1S/C16H21NO/c1-5-13-11-15(18-4)10-12(2)16(13)14-6-8-17(3)9-7-14/h6,10-11H,2-3,5,7-9H2,1,4H3/q-2
InChIKeyFTVGVFXVHNQKNU-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.52
Rot. Bonds2

About 4-(2-ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide

4-(2-ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide (PubChem CID 91077745) has the molecular formula C16H21NO-2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-(2-ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide.

Molecular Properties

Compound Name4-(2-ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide
PubChem CID91077745
Molecular FormulaC16H21NO-2
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name4-(2-ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide
SMILESC=c1cc(OC)cc(CC)c1=C1[CH-]CN([CH2-])CC1
InChIInChI=1S/C16H21NO/c1-5-13-11-15(18-4)10-12(2)16(13)14-6-8-17(3)9-7-14/h6,10-11H,2-3,5,7-9H2,1,4H3/q-2
InChIKeyFTVGVFXVHNQKNU-UHFFFAOYSA-N
XLogP1.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide?
The IUPAC name of 4-(2-ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide (CID 91077745) is 4-(2-ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide.
What is the SMILES notation for 4-(2-ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide?
The canonical SMILES for 4-(2-ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide is C=c1cc(OC)cc(CC)c1=C1[CH-]CN([CH2-])CC1.
What is the InChIKey of 4-(2-ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide?
The InChIKey is FTVGVFXVHNQKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-5-13-11-15(18-4)10-12(2)16(13)14-6-8-17(3)9-7-14/h6,10-11H,2-3,5,7-9H2,1,4H3/q-2.
What are the key properties of 4-(2-ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide?
4-(2-ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide has a molecular weight of 243.35 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide is sourced from PubChem (CID 91077745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).