N-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C26H34N4O2 — CID 162650647

IUPACN-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCOc1ccc(/C=C/c2nc(NCCN(C(C)C)C(C)C)c3ccccc3n2)cc1OC
InChIInChI=1S/C26H34N4O2/c1-18(2)30(19(3)4)16-15-27-26-21-9-7-8-10-22(21)28-25(29-26)14-12-20-11-13-23(31-5)24(17-20)32-6/h7-14,17-19H,15-16H2,1-6H3,(H,27,28,29)/b14-12+
InChIKeyKQMNSEKJJXDOAE-WYMLVPIESA-N
MW434.58 g/mol
LogP5.35
Rot. Bonds10

About N-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 162650647) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is N-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID162650647
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC NameN-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCOc1ccc(/C=C/c2nc(NCCN(C(C)C)C(C)C)c3ccccc3n2)cc1OC
InChIInChI=1S/C26H34N4O2/c1-18(2)30(19(3)4)16-15-27-26-21-9-7-8-10-22(21)28-25(29-26)14-12-20-11-13-23(31-5)24(17-20)32-6/h7-14,17-19H,15-16H2,1-6H3,(H,27,28,29)/b14-12+
InChIKeyKQMNSEKJJXDOAE-WYMLVPIESA-N
XLogP5.35
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 162650647) is N-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is COc1ccc(/C=C/c2nc(NCCN(C(C)C)C(C)C)c3ccccc3n2)cc1OC.
What is the InChIKey of N-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is KQMNSEKJJXDOAE-WYMLVPIESA-N. The full InChI is InChI=1S/C26H34N4O2/c1-18(2)30(19(3)4)16-15-27-26-21-9-7-8-10-22(21)28-25(29-26)14-12-20-11-13-23(31-5)24(17-20)32-6/h7-14,17-19H,15-16H2,1-6H3,(H,27,28,29)/b14-12+.
What are the key properties of N-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 434.58 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 162650647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).