N-[4-[4-(4-heptylphenyl)phenyl]but-3-ynyl]quinazolin-4-amine

C31H33N3 — CID 140582895

IUPACN-[4-[4-(4-heptylphenyl)phenyl]but-3-ynyl]quinazolin-4-amine
SMILESCCCCCCCc1ccc(-c2ccc(C#CCCNc3ncnc4ccccc34)cc2)cc1
InChIInChI=1S/C31H33N3/c1-2-3-4-5-6-11-25-15-19-27(20-16-25)28-21-17-26(18-22-28)12-9-10-23-32-31-29-13-7-8-14-30(29)33-24-34-31/h7-8,13-22,24H,2-6,10-11,23H2,1H3,(H,32,33,34)
InChIKeyAUOCSZXTAUGUTP-UHFFFAOYSA-N
MW447.63 g/mol
LogP7.66
Rot. Bonds10

About N-[4-[4-(4-heptylphenyl)phenyl]but-3-ynyl]quinazolin-4-amine

N-[4-[4-(4-heptylphenyl)phenyl]but-3-ynyl]quinazolin-4-amine (PubChem CID 140582895) has the molecular formula C31H33N3 and a molecular weight of 447.63 g/mol. Its IUPAC name is N-[4-[4-(4-heptylphenyl)phenyl]but-3-ynyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[4-(4-heptylphenyl)phenyl]but-3-ynyl]quinazolin-4-amine
PubChem CID140582895
Molecular FormulaC31H33N3
Molecular Weight447.63 g/mol
Exact Mass447.27
IUPAC NameN-[4-[4-(4-heptylphenyl)phenyl]but-3-ynyl]quinazolin-4-amine
SMILESCCCCCCCc1ccc(-c2ccc(C#CCCNc3ncnc4ccccc34)cc2)cc1
InChIInChI=1S/C31H33N3/c1-2-3-4-5-6-11-25-15-19-27(20-16-25)28-21-17-26(18-22-28)12-9-10-23-32-31-29-13-7-8-14-30(29)33-24-34-31/h7-8,13-22,24H,2-6,10-11,23H2,1H3,(H,32,33,34)
InChIKeyAUOCSZXTAUGUTP-UHFFFAOYSA-N
XLogP7.66
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-butylphenyl)but-3-ynyl]quinazolin-4-amine
CID 67890159
N-[4-(4-trimethylsilylphenyl)but-3-ynyl]quinazolin-4-amine
CID 67890163
N-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine
CID 146918873
N-[4-[4-(dimethylamino)phenyl]but-3-ynyl]quinazolin-4-amine
CID 67890191
N-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
CID 67890203
[3-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]methanol
CID 67604958
9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene
CID 102359102
N-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine
CID 67890166
N-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine
CID 67604435
6-(4-butylphenyl)-N-(3-methylbutyl)quinazolin-4-amine
CID 69015459
N-[2-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]acetamide
CID 67890192
N-[2-[4-(methoxymethyl)phenyl]ethyl]quinazolin-4-amine
CID 67597997

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-heptylphenyl)phenyl]but-3-ynyl]quinazolin-4-amine?
The IUPAC name of N-[4-[4-(4-heptylphenyl)phenyl]but-3-ynyl]quinazolin-4-amine (CID 140582895) is N-[4-[4-(4-heptylphenyl)phenyl]but-3-ynyl]quinazolin-4-amine.
What is the SMILES notation for N-[4-[4-(4-heptylphenyl)phenyl]but-3-ynyl]quinazolin-4-amine?
The canonical SMILES for N-[4-[4-(4-heptylphenyl)phenyl]but-3-ynyl]quinazolin-4-amine is CCCCCCCc1ccc(-c2ccc(C#CCCNc3ncnc4ccccc34)cc2)cc1.
What is the InChIKey of N-[4-[4-(4-heptylphenyl)phenyl]but-3-ynyl]quinazolin-4-amine?
The InChIKey is AUOCSZXTAUGUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3/c1-2-3-4-5-6-11-25-15-19-27(20-16-25)28-21-17-26(18-22-28)12-9-10-23-32-31-29-13-7-8-14-30(29)33-24-34-31/h7-8,13-22,24H,2-6,10-11,23H2,1H3,(H,32,33,34).
What are the key properties of N-[4-[4-(4-heptylphenyl)phenyl]but-3-ynyl]quinazolin-4-amine?
N-[4-[4-(4-heptylphenyl)phenyl]but-3-ynyl]quinazolin-4-amine has a molecular weight of 447.63 g/mol, XLogP of 7.66, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-heptylphenyl)phenyl]but-3-ynyl]quinazolin-4-amine is sourced from PubChem (CID 140582895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).