4-N-[7-chloro-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

C26H33ClN4O — CID 11836869

IUPAC4-N-[7-chloro-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(/C=C/c2ccccc2OC)nc2cc(Cl)ccc12
InChIInChI=1S/C26H33ClN4O/c1-5-31(6-2)17-9-10-19(3)28-26-22-15-14-21(27)18-23(22)29-25(30-26)16-13-20-11-7-8-12-24(20)32-4/h7-8,11-16,18-19H,5-6,9-10,17H2,1-4H3,(H,28,29,30)/b16-13+
InChIKeyYITVOVVFCFPVHX-DTQAZKPQSA-N
MW453.03 g/mol
LogP6.38
Rot. Bonds11

About 4-N-[7-chloro-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

4-N-[7-chloro-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 11836869) has the molecular formula C26H33ClN4O and a molecular weight of 453.03 g/mol. Its IUPAC name is 4-N-[7-chloro-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[7-chloro-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID11836869
Molecular FormulaC26H33ClN4O
Molecular Weight453.03 g/mol
Exact Mass452.23
IUPAC Name4-N-[7-chloro-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(/C=C/c2ccccc2OC)nc2cc(Cl)ccc12
InChIInChI=1S/C26H33ClN4O/c1-5-31(6-2)17-9-10-19(3)28-26-22-15-14-21(27)18-23(22)29-25(30-26)16-13-20-11-7-8-12-24(20)32-4/h7-8,11-16,18-19H,5-6,9-10,17H2,1-4H3,(H,28,29,30)/b16-13+
InChIKeyYITVOVVFCFPVHX-DTQAZKPQSA-N
XLogP6.38
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.03
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[7-chloro-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-[7-chloro-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (CID 11836869) is 4-N-[7-chloro-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-[7-chloro-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-[7-chloro-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1nc(/C=C/c2ccccc2OC)nc2cc(Cl)ccc12.
What is the InChIKey of 4-N-[7-chloro-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is YITVOVVFCFPVHX-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H33ClN4O/c1-5-31(6-2)17-9-10-19(3)28-26-22-15-14-21(27)18-23(22)29-25(30-26)16-13-20-11-7-8-12-24(20)32-4/h7-8,11-16,18-19H,5-6,9-10,17H2,1-4H3,(H,28,29,30)/b16-13+.
What are the key properties of 4-N-[7-chloro-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
4-N-[7-chloro-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 453.03 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[7-chloro-2-[(E)-2-(2-methoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 11836869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).