2-[[4-[2-[(4-tert-butylphenyl)methyl-ethylamino]ethylamino]phenyl]methyl]-3-methylnaphthalene-1,4-dione

C33H38N2O2 — CID 146177119

IUPAC2-[[4-[2-[(4-tert-butylphenyl)methyl-ethylamino]ethylamino]phenyl]methyl]-3-methylnaphthalene-1,4-dione
SMILESCCN(CCNc1ccc(CC2=C(C)C(=O)c3ccccc3C2=O)cc1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H38N2O2/c1-6-35(22-25-11-15-26(16-12-25)33(3,4)5)20-19-34-27-17-13-24(14-18-27)21-30-23(2)31(36)28-9-7-8-10-29(28)32(30)37/h7-18,34H,6,19-22H2,1-5H3
InChIKeyPKISRURUXSJLCN-UHFFFAOYSA-N
MW494.68 g/mol
LogP6.86
Rot. Bonds9

About 2-[[4-[2-[(4-tert-butylphenyl)methyl-ethylamino]ethylamino]phenyl]methyl]-3-methylnaphthalene-1,4-dione

2-[[4-[2-[(4-tert-butylphenyl)methyl-ethylamino]ethylamino]phenyl]methyl]-3-methylnaphthalene-1,4-dione (PubChem CID 146177119) has the molecular formula C33H38N2O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 2-[[4-[2-[(4-tert-butylphenyl)methyl-ethylamino]ethylamino]phenyl]methyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[[4-[2-[(4-tert-butylphenyl)methyl-ethylamino]ethylamino]phenyl]methyl]-3-methylnaphthalene-1,4-dione
PubChem CID146177119
Molecular FormulaC33H38N2O2
Molecular Weight494.68 g/mol
Exact Mass494.29
IUPAC Name2-[[4-[2-[(4-tert-butylphenyl)methyl-ethylamino]ethylamino]phenyl]methyl]-3-methylnaphthalene-1,4-dione
SMILESCCN(CCNc1ccc(CC2=C(C)C(=O)c3ccccc3C2=O)cc1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H38N2O2/c1-6-35(22-25-11-15-26(16-12-25)33(3,4)5)20-19-34-27-17-13-24(14-18-27)21-30-23(2)31(36)28-9-7-8-10-29(28)32(30)37/h7-18,34H,6,19-22H2,1-5H3
InChIKeyPKISRURUXSJLCN-UHFFFAOYSA-N
XLogP6.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-tert-butylphenyl)methyl-ethylamino]ethylamino]phenyl]methyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[[4-[2-[(4-tert-butylphenyl)methyl-ethylamino]ethylamino]phenyl]methyl]-3-methylnaphthalene-1,4-dione (CID 146177119) is 2-[[4-[2-[(4-tert-butylphenyl)methyl-ethylamino]ethylamino]phenyl]methyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[[4-[2-[(4-tert-butylphenyl)methyl-ethylamino]ethylamino]phenyl]methyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[[4-[2-[(4-tert-butylphenyl)methyl-ethylamino]ethylamino]phenyl]methyl]-3-methylnaphthalene-1,4-dione is CCN(CCNc1ccc(CC2=C(C)C(=O)c3ccccc3C2=O)cc1)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[4-[2-[(4-tert-butylphenyl)methyl-ethylamino]ethylamino]phenyl]methyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is PKISRURUXSJLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O2/c1-6-35(22-25-11-15-26(16-12-25)33(3,4)5)20-19-34-27-17-13-24(14-18-27)21-30-23(2)31(36)28-9-7-8-10-29(28)32(30)37/h7-18,34H,6,19-22H2,1-5H3.
What are the key properties of 2-[[4-[2-[(4-tert-butylphenyl)methyl-ethylamino]ethylamino]phenyl]methyl]-3-methylnaphthalene-1,4-dione?
2-[[4-[2-[(4-tert-butylphenyl)methyl-ethylamino]ethylamino]phenyl]methyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 494.68 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(4-tert-butylphenyl)methyl-ethylamino]ethylamino]phenyl]methyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 146177119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).