N-[3-(3-aminopropoxy)propyl]-2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine

C29H32N4O2 — CID 68681681

IUPACN-[3-(3-aminopropoxy)propyl]-2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine
SMILESNCCCOCCCNc1nc(/C=C/c2ccc(OCc3ccccc3)cc2)nc2ccccc12
InChIInChI=1S/C29H32N4O2/c30-18-6-20-34-21-7-19-31-29-26-10-4-5-11-27(26)32-28(33-29)17-14-23-12-15-25(16-13-23)35-22-24-8-2-1-3-9-24/h1-5,8-17H,6-7,18-22,30H2,(H,31,32,33)/b17-14+
InChIKeyOHEIGUSTJUFHIM-SAPNQHFASA-N
MW468.60 g/mol
LogP5.55
Rot. Bonds13

About N-[3-(3-aminopropoxy)propyl]-2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine

N-[3-(3-aminopropoxy)propyl]-2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine (PubChem CID 68681681) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[3-(3-aminopropoxy)propyl]-2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-(3-aminopropoxy)propyl]-2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine
PubChem CID68681681
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC NameN-[3-(3-aminopropoxy)propyl]-2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine
SMILESNCCCOCCCNc1nc(/C=C/c2ccc(OCc3ccccc3)cc2)nc2ccccc12
InChIInChI=1S/C29H32N4O2/c30-18-6-20-34-21-7-19-31-29-26-10-4-5-11-27(26)32-28(33-29)17-14-23-12-15-25(16-13-23)35-22-24-8-2-1-3-9-24/h1-5,8-17H,6-7,18-22,30H2,(H,31,32,33)/b17-14+
InChIKeyOHEIGUSTJUFHIM-SAPNQHFASA-N
XLogP5.55
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine
CID 68681103
N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]octane-1,8-diamine
CID 69150856
N'-[2-[2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,5-diamine;dihydrochloride
CID 69150434
2-[(E)-2-phenylethenyl]-N-(2-phenylethyl)quinazolin-4-amine
CID 5350492
2-[2-hydroxyethyl-[3-[[2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-yl]amino]propyl]amino]ethanol
CID 69458152
N-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine
CID 68684016
2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
CID 121453138
N-ethyl-2-(2-phenylethenyl)quinazolin-4-amine
CID 58017075
N'-[6-chloro-2-[(E)-2-(4-chlorophenyl)ethenyl]quinazolin-4-yl]hexane-1,6-diamine;dihydrochloride
CID 21100447
N',N'-diethyl-N-[2-[(E)-2-(4-fluorophenyl)ethenyl]quinazolin-4-yl]propane-1,3-diamine
CID 121453105
N'-[2-[(E)-2-(4-chlorophenyl)ethenyl]benzo[g]quinazolin-4-yl]ethane-1,2-diamine
CID 118736578
4-N-(2-phenoxyethyl)quinazoline-2,4-diamine
CID 80791774

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminopropoxy)propyl]-2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine?
The IUPAC name of N-[3-(3-aminopropoxy)propyl]-2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine (CID 68681681) is N-[3-(3-aminopropoxy)propyl]-2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine.
What is the SMILES notation for N-[3-(3-aminopropoxy)propyl]-2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine?
The canonical SMILES for N-[3-(3-aminopropoxy)propyl]-2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine is NCCCOCCCNc1nc(/C=C/c2ccc(OCc3ccccc3)cc2)nc2ccccc12.
What is the InChIKey of N-[3-(3-aminopropoxy)propyl]-2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine?
The InChIKey is OHEIGUSTJUFHIM-SAPNQHFASA-N. The full InChI is InChI=1S/C29H32N4O2/c30-18-6-20-34-21-7-19-31-29-26-10-4-5-11-27(26)32-28(33-29)17-14-23-12-15-25(16-13-23)35-22-24-8-2-1-3-9-24/h1-5,8-17H,6-7,18-22,30H2,(H,31,32,33)/b17-14+.
What are the key properties of N-[3-(3-aminopropoxy)propyl]-2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine?
N-[3-(3-aminopropoxy)propyl]-2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine has a molecular weight of 468.60 g/mol, XLogP of 5.55, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminopropoxy)propyl]-2-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine is sourced from PubChem (CID 68681681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).