N',N'-diethyl-N-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine

C25H32N4 — CID 155518360

IUPACN',N'-diethyl-N-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(/C=C/c2ccc(C(C)C)cc2)nc2ccccc12
InChIInChI=1S/C25H32N4/c1-5-29(6-2)18-17-26-25-22-9-7-8-10-23(22)27-24(28-25)16-13-20-11-14-21(15-12-20)19(3)4/h7-16,19H,5-6,17-18H2,1-4H3,(H,26,27,28)/b16-13+
InChIKeyAGDPJTPIHZVGKV-DTQAZKPQSA-N
MW388.56 g/mol
LogP5.68
Rot. Bonds9

About N',N'-diethyl-N-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine

N',N'-diethyl-N-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine (PubChem CID 155518360) has the molecular formula C25H32N4 and a molecular weight of 388.56 g/mol. Its IUPAC name is N',N'-diethyl-N-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine
PubChem CID155518360
Molecular FormulaC25H32N4
Molecular Weight388.56 g/mol
Exact Mass388.26
IUPAC NameN',N'-diethyl-N-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(/C=C/c2ccc(C(C)C)cc2)nc2ccccc12
InChIInChI=1S/C25H32N4/c1-5-29(6-2)18-17-26-25-22-9-7-8-10-23(22)27-24(28-25)16-13-20-11-14-21(15-12-20)19(3)4/h7-16,19H,5-6,17-18H2,1-4H3,(H,26,27,28)/b16-13+
InChIKeyAGDPJTPIHZVGKV-DTQAZKPQSA-N
XLogP5.68
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine (CID 155518360) is N',N'-diethyl-N-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine is CCN(CC)CCNc1nc(/C=C/c2ccc(C(C)C)cc2)nc2ccccc12.
What is the InChIKey of N',N'-diethyl-N-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine?
The InChIKey is AGDPJTPIHZVGKV-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H32N4/c1-5-29(6-2)18-17-26-25-22-9-7-8-10-23(22)27-24(28-25)16-13-20-11-14-21(15-12-20)19(3)4/h7-16,19H,5-6,17-18H2,1-4H3,(H,26,27,28)/b16-13+.
What are the key properties of N',N'-diethyl-N-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine?
N',N'-diethyl-N-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine has a molecular weight of 388.56 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]quinazolin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 155518360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).