methyl 4-[1-[(3E,6E)-6-bromo-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoate

C24H31BrN2O2 — CID 177356211

IUPACmethyl 4-[1-[(3E,6E)-6-bromo-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoate
SMILESC=C(/C=C(\C)C(C)N1CCC(c2ccc(C(=O)OC)cc2)CC1)/C(Br)=C\C=N\C
InChIInChI=1S/C24H31BrN2O2/c1-17(16-18(2)23(25)10-13-26-4)19(3)27-14-11-21(12-15-27)20-6-8-22(9-7-20)24(28)29-5/h6-10,13,16,19,21H,2,11-12,14-15H2,1,3-5H3/b17-16+,23-10+,26-13+
InChIKeyQRFDCZSHIYEJQF-WVGDEUMMSA-N
MW459.43 g/mol
LogP5.52
Rot. Bonds7

About methyl 4-[1-[(3E,6E)-6-bromo-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoate

methyl 4-[1-[(3E,6E)-6-bromo-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoate (PubChem CID 177356211) has the molecular formula C24H31BrN2O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is methyl 4-[1-[(3E,6E)-6-bromo-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(3E,6E)-6-bromo-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoate
PubChem CID177356211
Molecular FormulaC24H31BrN2O2
Molecular Weight459.43 g/mol
Exact Mass458.16
IUPAC Namemethyl 4-[1-[(3E,6E)-6-bromo-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoate
SMILESC=C(/C=C(\C)C(C)N1CCC(c2ccc(C(=O)OC)cc2)CC1)/C(Br)=C\C=N\C
InChIInChI=1S/C24H31BrN2O2/c1-17(16-18(2)23(25)10-13-26-4)19(3)27-14-11-21(12-15-27)20-6-8-22(9-7-20)24(28)29-5/h6-10,13,16,19,21H,2,11-12,14-15H2,1,3-5H3/b17-16+,23-10+,26-13+
InChIKeyQRFDCZSHIYEJQF-WVGDEUMMSA-N
XLogP5.52
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.43
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(3E,6E)-6-bromo-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoate?
The IUPAC name of methyl 4-[1-[(3E,6E)-6-bromo-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoate (CID 177356211) is methyl 4-[1-[(3E,6E)-6-bromo-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[(3E,6E)-6-bromo-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-[(3E,6E)-6-bromo-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoate is C=C(/C=C(\C)C(C)N1CCC(c2ccc(C(=O)OC)cc2)CC1)/C(Br)=C\C=N\C.
What is the InChIKey of methyl 4-[1-[(3E,6E)-6-bromo-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoate?
The InChIKey is QRFDCZSHIYEJQF-WVGDEUMMSA-N. The full InChI is InChI=1S/C24H31BrN2O2/c1-17(16-18(2)23(25)10-13-26-4)19(3)27-14-11-21(12-15-27)20-6-8-22(9-7-20)24(28)29-5/h6-10,13,16,19,21H,2,11-12,14-15H2,1,3-5H3/b17-16+,23-10+,26-13+.
What are the key properties of methyl 4-[1-[(3E,6E)-6-bromo-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoate?
methyl 4-[1-[(3E,6E)-6-bromo-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoate has a molecular weight of 459.43 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(3E,6E)-6-bromo-3-methyl-5-methylidene-8-methyliminoocta-3,6-dien-2-yl]piperidin-4-yl]benzoate is sourced from PubChem (CID 177356211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).