2-[1-[8-[4-[(Z,2E)-2-ethylidenepent-3-enoxy]phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine

C31H45N3O3 — CID 142204937

IUPAC2-[1-[8-[4-[(Z,2E)-2-ethylidenepent-3-enoxy]phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine
SMILESC/C=C\C(=C/C)COc1ccc(OCCCCCCCCOCC(Cc2ccccc2)N=C(N)N)cc1
InChIInChI=1S/C31H45N3O3/c1-3-14-26(4-2)24-37-30-19-17-29(18-20-30)36-22-13-8-6-5-7-12-21-35-25-28(34-31(32)33)23-27-15-10-9-11-16-27/h3-4,9-11,14-20,28H,5-8,12-13,21-25H2,1-2H3,(H4,32,33,34)/b14-3-,26-4+
InChIKeyLLGUXBBDRWPMOZ-BTWBNVMCSA-N
MW507.72 g/mol
LogP6.21
Rot. Bonds19

About 2-[1-[8-[4-[(Z,2E)-2-ethylidenepent-3-enoxy]phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine

2-[1-[8-[4-[(Z,2E)-2-ethylidenepent-3-enoxy]phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine (PubChem CID 142204937) has the molecular formula C31H45N3O3 and a molecular weight of 507.72 g/mol. Its IUPAC name is 2-[1-[8-[4-[(Z,2E)-2-ethylidenepent-3-enoxy]phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine.

Molecular Properties

Compound Name2-[1-[8-[4-[(Z,2E)-2-ethylidenepent-3-enoxy]phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine
PubChem CID142204937
Molecular FormulaC31H45N3O3
Molecular Weight507.72 g/mol
Exact Mass507.35
IUPAC Name2-[1-[8-[4-[(Z,2E)-2-ethylidenepent-3-enoxy]phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine
SMILESC/C=C\C(=C/C)COc1ccc(OCCCCCCCCOCC(Cc2ccccc2)N=C(N)N)cc1
InChIInChI=1S/C31H45N3O3/c1-3-14-26(4-2)24-37-30-19-17-29(18-20-30)36-22-13-8-6-5-7-12-21-35-25-28(34-31(32)33)23-27-15-10-9-11-16-27/h3-4,9-11,14-20,28H,5-8,12-13,21-25H2,1-2H3,(H4,32,33,34)/b14-3-,26-4+
InChIKeyLLGUXBBDRWPMOZ-BTWBNVMCSA-N
XLogP6.21
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-[4-[(Z,2E)-2-ethylidenepent-3-enoxy]phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine?
The IUPAC name of 2-[1-[8-[4-[(Z,2E)-2-ethylidenepent-3-enoxy]phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine (CID 142204937) is 2-[1-[8-[4-[(Z,2E)-2-ethylidenepent-3-enoxy]phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine.
What is the SMILES notation for 2-[1-[8-[4-[(Z,2E)-2-ethylidenepent-3-enoxy]phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine?
The canonical SMILES for 2-[1-[8-[4-[(Z,2E)-2-ethylidenepent-3-enoxy]phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine is C/C=C\C(=C/C)COc1ccc(OCCCCCCCCOCC(Cc2ccccc2)N=C(N)N)cc1.
What is the InChIKey of 2-[1-[8-[4-[(Z,2E)-2-ethylidenepent-3-enoxy]phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine?
The InChIKey is LLGUXBBDRWPMOZ-BTWBNVMCSA-N. The full InChI is InChI=1S/C31H45N3O3/c1-3-14-26(4-2)24-37-30-19-17-29(18-20-30)36-22-13-8-6-5-7-12-21-35-25-28(34-31(32)33)23-27-15-10-9-11-16-27/h3-4,9-11,14-20,28H,5-8,12-13,21-25H2,1-2H3,(H4,32,33,34)/b14-3-,26-4+.
What are the key properties of 2-[1-[8-[4-[(Z,2E)-2-ethylidenepent-3-enoxy]phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine?
2-[1-[8-[4-[(Z,2E)-2-ethylidenepent-3-enoxy]phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine has a molecular weight of 507.72 g/mol, XLogP of 6.21, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[8-[4-[(Z,2E)-2-ethylidenepent-3-enoxy]phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine is sourced from PubChem (CID 142204937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).