4-amino-3-[4-[(8-ethyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)methoxy]phenyl]-4-methyliminobutanoic acid;diazene;propane

C29H44N4O3 — CID 143640878

About 4-amino-3-[4-[(8-ethyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)methoxy]phenyl]-4-methyliminobutanoic acid;diazene;propane

4-amino-3-[4-[(8-ethyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)methoxy]phenyl]-4-methyliminobutanoic acid;diazene;propane (PubChem CID 143640878) has the molecular formula C29H44N4O3 and a molecular weight of 496.70 g/mol. Its IUPAC name is 4-amino-3-[4-[(8-ethyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)methoxy]phenyl]-4-methyliminobutanoic acid;diazene;propane.

Molecular Properties

• Compound Name: 4-amino-3-[4-[(8-ethyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)methoxy]phenyl]-4-methyliminobutanoic acid;diazene;propane
• PubChem CID: 143640878
• Molecular Formula: C29H44N4O3
• Molecular Weight: 496.70 g/mol
• Exact Mass: 496.34
• IUPAC Name: 4-amino-3-[4-[(8-ethyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)methoxy]phenyl]-4-methyliminobutanoic acid;diazene;propane
• SMILES: CCC.CCC1CCC(C)(C)c2ccc(COc3ccc(C(CC(=O)O)/C(N)=N/C)cc3)cc21.[H]/N=N/[H]
• InChI: InChI=1S/C26H34N2O3.C3H8.H2N2/c1-5-18-12-13-26(2,3)23-11-6-17(14-21(18)23)16-31-20-9-7-19(8-10-20)22(15-24(29)30)25(27)28-4;1-3-2;1-2/h6-11,14,18,22H,5,12-13,15-16H2,1-4H3,(H2,27,28)(H,29,30);3H2,1-2H3;1-2H/b;;2-1+
• InChIKey: OGOFXTJDFSJPSD-WXXKFALUSA-N
• XLogP: 7.39
• TPSA: 132.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.70
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 4-amino-3-[4-[(8-ethyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)methoxy]phenyl]-4-methyliminobutanoic acid;diazene;propane?

The IUPAC name of 4-amino-3-[4-[(8-ethyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)methoxy]phenyl]-4-methyliminobutanoic acid;diazene;propane (CID 143640878) is 4-amino-3-[4-[(8-ethyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)methoxy]phenyl]-4-methyliminobutanoic acid;diazene;propane.

What is the SMILES notation for 4-amino-3-[4-[(8-ethyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)methoxy]phenyl]-4-methyliminobutanoic acid;diazene;propane?

The canonical SMILES for 4-amino-3-[4-[(8-ethyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)methoxy]phenyl]-4-methyliminobutanoic acid;diazene;propane is CCC.CCC1CCC(C)(C)c2ccc(COc3ccc(C(CC(=O)O)/C(N)=N/C)cc3)cc21.[H]/N=N/[H].

What is the InChIKey of 4-amino-3-[4-[(8-ethyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)methoxy]phenyl]-4-methyliminobutanoic acid;diazene;propane?

The InChIKey is OGOFXTJDFSJPSD-WXXKFALUSA-N. The full InChI is InChI=1S/C26H34N2O3.C3H8.H2N2/c1-5-18-12-13-26(2,3)23-11-6-17(14-21(18)23)16-31-20-9-7-19(8-10-20)22(15-24(29)30)25(27)28-4;1-3-2;1-2/h6-11,14,18,22H,5,12-13,15-16H2,1-4H3,(H2,27,28)(H,29,30);3H2,1-2H3;1-2H/b;;2-1+.

What are the key properties of 4-amino-3-[4-[(8-ethyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)methoxy]phenyl]-4-methyliminobutanoic acid;diazene;propane?

4-amino-3-[4-[(8-ethyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)methoxy]phenyl]-4-methyliminobutanoic acid;diazene;propane has a molecular weight of 496.70 g/mol, XLogP of 7.39, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[4-[(8-ethyl-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)methoxy]phenyl]-4-methyliminobutanoic acid;diazene;propane is sourced from PubChem (CID 143640878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).