3-(6-aminonaphthalen-2-yl)-N,5-ditert-butyl-4-methoxybenzamide

C26H32N2O2 — CID 141301919

IUPAC3-(6-aminonaphthalen-2-yl)-N,5-ditert-butyl-4-methoxybenzamide
SMILESCOc1c(-c2ccc3cc(N)ccc3c2)cc(C(=O)NC(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C26H32N2O2/c1-25(2,3)22-15-19(24(29)28-26(4,5)6)14-21(23(22)30-7)18-9-8-17-13-20(27)11-10-16(17)12-18/h8-15H,27H2,1-7H3,(H,28,29)
InChIKeyAPHHRNHKFGRHEZ-UHFFFAOYSA-N
MW404.55 g/mol
LogP5.92
Rot. Bonds3

About 3-(6-aminonaphthalen-2-yl)-N,5-ditert-butyl-4-methoxybenzamide

3-(6-aminonaphthalen-2-yl)-N,5-ditert-butyl-4-methoxybenzamide (PubChem CID 141301919) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 3-(6-aminonaphthalen-2-yl)-N,5-ditert-butyl-4-methoxybenzamide.

Molecular Properties

Compound Name3-(6-aminonaphthalen-2-yl)-N,5-ditert-butyl-4-methoxybenzamide
PubChem CID141301919
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name3-(6-aminonaphthalen-2-yl)-N,5-ditert-butyl-4-methoxybenzamide
SMILESCOc1c(-c2ccc3cc(N)ccc3c2)cc(C(=O)NC(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C26H32N2O2/c1-25(2,3)22-15-19(24(29)28-26(4,5)6)14-21(23(22)30-7)18-9-8-17-13-20(27)11-10-16(17)12-18/h8-15H,27H2,1-7H3,(H,28,29)
InChIKeyAPHHRNHKFGRHEZ-UHFFFAOYSA-N
XLogP5.92
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-aminonaphthalen-2-yl)-N,5-ditert-butyl-4-methoxybenzamide?
The IUPAC name of 3-(6-aminonaphthalen-2-yl)-N,5-ditert-butyl-4-methoxybenzamide (CID 141301919) is 3-(6-aminonaphthalen-2-yl)-N,5-ditert-butyl-4-methoxybenzamide.
What is the SMILES notation for 3-(6-aminonaphthalen-2-yl)-N,5-ditert-butyl-4-methoxybenzamide?
The canonical SMILES for 3-(6-aminonaphthalen-2-yl)-N,5-ditert-butyl-4-methoxybenzamide is COc1c(-c2ccc3cc(N)ccc3c2)cc(C(=O)NC(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 3-(6-aminonaphthalen-2-yl)-N,5-ditert-butyl-4-methoxybenzamide?
The InChIKey is APHHRNHKFGRHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-25(2,3)22-15-19(24(29)28-26(4,5)6)14-21(23(22)30-7)18-9-8-17-13-20(27)11-10-16(17)12-18/h8-15H,27H2,1-7H3,(H,28,29).
What are the key properties of 3-(6-aminonaphthalen-2-yl)-N,5-ditert-butyl-4-methoxybenzamide?
3-(6-aminonaphthalen-2-yl)-N,5-ditert-butyl-4-methoxybenzamide has a molecular weight of 404.55 g/mol, XLogP of 5.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-aminonaphthalen-2-yl)-N,5-ditert-butyl-4-methoxybenzamide is sourced from PubChem (CID 141301919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).