4-[(E)-N-(2-aminoethoxy)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid

C25H32N2O3 — CID 20707149

IUPAC4-[(E)-N-(2-aminoethoxy)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
SMILESCc1cc2c(cc1/C(=N/OCCN)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H32N2O3/c1-16-14-20-21(25(4,5)11-10-24(20,2)3)15-19(16)22(27-30-13-12-26)17-6-8-18(9-7-17)23(28)29/h6-9,14-15H,10-13,26H2,1-5H3,(H,28,29)/b27-22+
InChIKeyOTHOZFHNKHDIEE-HPNDGRJYSA-N
MW408.54 g/mol
LogP4.77
Rot. Bonds6

About 4-[(E)-N-(2-aminoethoxy)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid

4-[(E)-N-(2-aminoethoxy)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid (PubChem CID 20707149) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-[(E)-N-(2-aminoethoxy)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-N-(2-aminoethoxy)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
PubChem CID20707149
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name4-[(E)-N-(2-aminoethoxy)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
SMILESCc1cc2c(cc1/C(=N/OCCN)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H32N2O3/c1-16-14-20-21(25(4,5)11-10-24(20,2)3)15-19(16)22(27-30-13-12-26)17-6-8-18(9-7-17)23(28)29/h6-9,14-15H,10-13,26H2,1-5H3,(H,28,29)/b27-22+
InChIKeyOTHOZFHNKHDIEE-HPNDGRJYSA-N
XLogP4.77
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.77
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-(2-aminoethoxy)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
The IUPAC name of 4-[(E)-N-(2-aminoethoxy)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid (CID 20707149) is 4-[(E)-N-(2-aminoethoxy)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-N-(2-aminoethoxy)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
The canonical SMILES for 4-[(E)-N-(2-aminoethoxy)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid is Cc1cc2c(cc1/C(=N/OCCN)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(E)-N-(2-aminoethoxy)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
The InChIKey is OTHOZFHNKHDIEE-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-16-14-20-21(25(4,5)11-10-24(20,2)3)15-19(16)22(27-30-13-12-26)17-6-8-18(9-7-17)23(28)29/h6-9,14-15H,10-13,26H2,1-5H3,(H,28,29)/b27-22+.
What are the key properties of 4-[(E)-N-(2-aminoethoxy)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
4-[(E)-N-(2-aminoethoxy)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid has a molecular weight of 408.54 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-(2-aminoethoxy)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid is sourced from PubChem (CID 20707149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).