N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine

C24H29ClN4 — CID 69150856

IUPACN'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine
SMILESNCCCCCCCCNc1nc(C=Cc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C24H29ClN4/c25-20-14-11-19(12-15-20)13-16-23-28-22-10-6-5-9-21(22)24(29-23)27-18-8-4-2-1-3-7-17-26/h5-6,9-16H,1-4,7-8,17-18,26H2,(H,27,28,29)
InChIKeyDMSWFEVPPCXPJL-UHFFFAOYSA-N
MW408.98 g/mol
LogP6.16
Rot. Bonds11

About N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine

N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine (PubChem CID 69150856) has the molecular formula C24H29ClN4 and a molecular weight of 408.98 g/mol. Its IUPAC name is N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine.

Molecular Properties

Compound NameN'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine
PubChem CID69150856
Molecular FormulaC24H29ClN4
Molecular Weight408.98 g/mol
Exact Mass408.21
IUPAC NameN'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine
SMILESNCCCCCCCCNc1nc(C=Cc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C24H29ClN4/c25-20-14-11-19(12-15-20)13-16-23-28-22-10-6-5-9-21(22)24(29-23)27-18-8-4-2-1-3-7-17-26/h5-6,9-16H,1-4,7-8,17-18,26H2,(H,27,28,29)
InChIKeyDMSWFEVPPCXPJL-UHFFFAOYSA-N
XLogP6.16
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.98
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine?
The IUPAC name of N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine (CID 69150856) is N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine.
What is the SMILES notation for N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine?
The canonical SMILES for N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine is NCCCCCCCCNc1nc(C=Cc2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine?
The InChIKey is DMSWFEVPPCXPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4/c25-20-14-11-19(12-15-20)13-16-23-28-22-10-6-5-9-21(22)24(29-23)27-18-8-4-2-1-3-7-17-26/h5-6,9-16H,1-4,7-8,17-18,26H2,(H,27,28,29).
What are the key properties of N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine?
N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine has a molecular weight of 408.98 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine is sourced from PubChem (CID 69150856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).