2-[(2S)-1-[8-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine

C31H43N3O3 — CID 142204888

About 2-[(2S)-1-[8-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine

2-[(2S)-1-[8-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine (PubChem CID 142204888) has the molecular formula C31H43N3O3 and a molecular weight of 505.70 g/mol. Its IUPAC name is 2-[(2S)-1-[8-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine.

Molecular Properties

• Compound Name: 2-[(2S)-1-[8-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine
• PubChem CID: 142204888
• Molecular Formula: C31H43N3O3
• Molecular Weight: 505.70 g/mol
• Exact Mass: 505.33
• IUPAC Name: 2-[(2S)-1-[8-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine
• SMILES: NC(N)=N[C@H](COCCCCCCCCOc1ccc(OCC2=CCCC=C2)cc1)Cc1ccccc1
• InChI: InChI=1S/C31H43N3O3/c32-31(33)34-28(23-26-13-7-5-8-14-26)25-35-21-11-3-1-2-4-12-22-36-29-17-19-30(20-18-29)37-24-27-15-9-6-10-16-27/h5,7-9,13-20,28H,1-4,6,10-12,21-25H2,(H4,32,33,34)/t28-/m0/s1
• InChIKey: FULDGXPWGQVQNS-NDEPHWFRSA-N
• XLogP: 5.96
• TPSA: 92.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.70
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[8-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine?

The IUPAC name of 2-[(2S)-1-[8-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine (CID 142204888) is 2-[(2S)-1-[8-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine.

What is the SMILES notation for 2-[(2S)-1-[8-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine?

The canonical SMILES for 2-[(2S)-1-[8-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine is NC(N)=N[C@H](COCCCCCCCCOc1ccc(OCC2=CCCC=C2)cc1)Cc1ccccc1.

What is the InChIKey of 2-[(2S)-1-[8-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine?

The InChIKey is FULDGXPWGQVQNS-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H43N3O3/c32-31(33)34-28(23-26-13-7-5-8-14-26)25-35-21-11-3-1-2-4-12-22-36-29-17-19-30(20-18-29)37-24-27-15-9-6-10-16-27/h5,7-9,13-20,28H,1-4,6,10-12,21-25H2,(H4,32,33,34)/t28-/m0/s1.

What are the key properties of 2-[(2S)-1-[8-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine?

2-[(2S)-1-[8-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine has a molecular weight of 505.70 g/mol, XLogP of 5.96, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[8-[4-(cyclohexa-1,5-dien-1-ylmethoxy)phenoxy]octoxy]-3-phenylpropan-2-yl]guanidine is sourced from PubChem (CID 142204888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).