2-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine

C26H32N4O — CID 11418622

IUPAC2-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
SMILESCOc1ccc(N(C)c2nc(NC/C=C(/C)CCC=C(C)C)nc3ccccc23)cc1
InChIInChI=1S/C26H32N4O/c1-19(2)9-8-10-20(3)17-18-27-26-28-24-12-7-6-11-23(24)25(29-26)30(4)21-13-15-22(31-5)16-14-21/h6-7,9,11-17H,8,10,18H2,1-5H3,(H,27,28,29)/b20-17-
InChIKeyXXRMCSARVOIBLU-JZJYNLBNSA-N
MW416.57 g/mol
LogP6.51
Rot. Bonds9

About 2-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine

2-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine (PubChem CID 11418622) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
PubChem CID11418622
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name2-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine
SMILESCOc1ccc(N(C)c2nc(NC/C=C(/C)CCC=C(C)C)nc3ccccc23)cc1
InChIInChI=1S/C26H32N4O/c1-19(2)9-8-10-20(3)17-18-27-26-28-24-12-7-6-11-23(24)25(29-26)30(4)21-13-15-22(31-5)16-14-21/h6-7,9,11-17H,8,10,18H2,1-5H3,(H,27,28,29)/b20-17-
InChIKeyXXRMCSARVOIBLU-JZJYNLBNSA-N
XLogP6.51
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine?
The IUPAC name of 2-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine (CID 11418622) is 2-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine?
The canonical SMILES for 2-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine is COc1ccc(N(C)c2nc(NC/C=C(/C)CCC=C(C)C)nc3ccccc23)cc1.
What is the InChIKey of 2-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine?
The InChIKey is XXRMCSARVOIBLU-JZJYNLBNSA-N. The full InChI is InChI=1S/C26H32N4O/c1-19(2)9-8-10-20(3)17-18-27-26-28-24-12-7-6-11-23(24)25(29-26)30(4)21-13-15-22(31-5)16-14-21/h6-7,9,11-17H,8,10,18H2,1-5H3,(H,27,28,29)/b20-17-.
What are the key properties of 2-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine?
2-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine has a molecular weight of 416.57 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-N-(4-methoxyphenyl)-4-N-methylquinazoline-2,4-diamine is sourced from PubChem (CID 11418622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).