N-benzyl-N-[(Z)-2-(6,7-dimethoxyquinazolin-4-yl)ethylideneamino]ethanamine;ethane;formic acid

C24H32N4O4 — CID 143413827

IUPACN-benzyl-N-[(Z)-2-(6,7-dimethoxyquinazolin-4-yl)ethylideneamino]ethanamine;ethane;formic acid
SMILESCC.CCN(Cc1ccccc1)/N=C\Cc1ncnc2cc(OC)c(OC)cc12.O=CO
InChIInChI=1S/C21H24N4O2.C2H6.CH2O2/c1-4-25(14-16-8-6-5-7-9-16)24-11-10-18-17-12-20(26-2)21(27-3)13-19(17)23-15-22-18;1-2;2-1-3/h5-9,11-13,15H,4,10,14H2,1-3H3;1-2H3;1H,(H,2,3)/b24-11-;;
InChIKeyWSDKSGSBJJJTHO-SAOHPKBSSA-N
MW440.54 g/mol
LogP4.42
Rot. Bonds8

About N-benzyl-N-[(Z)-2-(6,7-dimethoxyquinazolin-4-yl)ethylideneamino]ethanamine;ethane;formic acid

N-benzyl-N-[(Z)-2-(6,7-dimethoxyquinazolin-4-yl)ethylideneamino]ethanamine;ethane;formic acid (PubChem CID 143413827) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-benzyl-N-[(Z)-2-(6,7-dimethoxyquinazolin-4-yl)ethylideneamino]ethanamine;ethane;formic acid.

Molecular Properties

Compound NameN-benzyl-N-[(Z)-2-(6,7-dimethoxyquinazolin-4-yl)ethylideneamino]ethanamine;ethane;formic acid
PubChem CID143413827
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC NameN-benzyl-N-[(Z)-2-(6,7-dimethoxyquinazolin-4-yl)ethylideneamino]ethanamine;ethane;formic acid
SMILESCC.CCN(Cc1ccccc1)/N=C\Cc1ncnc2cc(OC)c(OC)cc12.O=CO
InChIInChI=1S/C21H24N4O2.C2H6.CH2O2/c1-4-25(14-16-8-6-5-7-9-16)24-11-10-18-17-12-20(26-2)21(27-3)13-19(17)23-15-22-18;1-2;2-1-3/h5-9,11-13,15H,4,10,14H2,1-3H3;1-2H3;1H,(H,2,3)/b24-11-;;
InChIKeyWSDKSGSBJJJTHO-SAOHPKBSSA-N
XLogP4.42
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 N-benzyl-N-[(Z)-2-(6,7-dimethoxyquinazolin-4-yl)ethylideneamino]ethanamine;ethane;formic acid?
The IUPAC name of N-benzyl-N-[(Z)-2-(6,7-dimethoxyquinazolin-4-yl)ethylideneamino]ethanamine;ethane;formic acid (CID 143413827) is N-benzyl-N-[(Z)-2-(6,7-dimethoxyquinazolin-4-yl)ethylideneamino]ethanamine;ethane;formic acid.
What is the SMILES notation for N-benzyl-N-[(Z)-2-(6,7-dimethoxyquinazolin-4-yl)ethylideneamino]ethanamine;ethane;formic acid?
The canonical SMILES for N-benzyl-N-[(Z)-2-(6,7-dimethoxyquinazolin-4-yl)ethylideneamino]ethanamine;ethane;formic acid is CC.CCN(Cc1ccccc1)/N=C\Cc1ncnc2cc(OC)c(OC)cc12.O=CO.
What is the InChIKey of N-benzyl-N-[(Z)-2-(6,7-dimethoxyquinazolin-4-yl)ethylideneamino]ethanamine;ethane;formic acid?
The InChIKey is WSDKSGSBJJJTHO-SAOHPKBSSA-N. The full InChI is InChI=1S/C21H24N4O2.C2H6.CH2O2/c1-4-25(14-16-8-6-5-7-9-16)24-11-10-18-17-12-20(26-2)21(27-3)13-19(17)23-15-22-18;1-2;2-1-3/h5-9,11-13,15H,4,10,14H2,1-3H3;1-2H3;1H,(H,2,3)/b24-11-;;.
What are the key properties of N-benzyl-N-[(Z)-2-(6,7-dimethoxyquinazolin-4-yl)ethylideneamino]ethanamine;ethane;formic acid?
N-benzyl-N-[(Z)-2-(6,7-dimethoxyquinazolin-4-yl)ethylideneamino]ethanamine;ethane;formic acid has a molecular weight of 440.54 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(Z)-2-(6,7-dimethoxyquinazolin-4-yl)ethylideneamino]ethanamine;ethane;formic acid is sourced from PubChem (CID 143413827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).