4-N-[2-[3-(3,5-dichlorophenyl)phenyl]-8-methylquinazolin-4-yl]-1-N-ethylpentane-1,4-diamine

C28H30Cl2N4 — CID 145099318

IUPAC4-N-[2-[3-(3,5-dichlorophenyl)phenyl]-8-methylquinazolin-4-yl]-1-N-ethylpentane-1,4-diamine
SMILESCCNCCCC(C)Nc1nc(-c2cccc(-c3cc(Cl)cc(Cl)c3)c2)nc2c(C)cccc12
InChIInChI=1S/C28H30Cl2N4/c1-4-31-13-7-9-19(3)32-28-25-12-5-8-18(2)26(25)33-27(34-28)21-11-6-10-20(14-21)22-15-23(29)17-24(30)16-22/h5-6,8,10-12,14-17,19,31H,4,7,9,13H2,1-3H3,(H,32,33,34)
InChIKeyICCKHHCVBYXUSY-UHFFFAOYSA-N
MW493.48 g/mol
LogP7.77
Rot. Bonds9

About 4-N-[2-[3-(3,5-dichlorophenyl)phenyl]-8-methylquinazolin-4-yl]-1-N-ethylpentane-1,4-diamine

4-N-[2-[3-(3,5-dichlorophenyl)phenyl]-8-methylquinazolin-4-yl]-1-N-ethylpentane-1,4-diamine (PubChem CID 145099318) has the molecular formula C28H30Cl2N4 and a molecular weight of 493.48 g/mol. Its IUPAC name is 4-N-[2-[3-(3,5-dichlorophenyl)phenyl]-8-methylquinazolin-4-yl]-1-N-ethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-[3-(3,5-dichlorophenyl)phenyl]-8-methylquinazolin-4-yl]-1-N-ethylpentane-1,4-diamine
PubChem CID145099318
Molecular FormulaC28H30Cl2N4
Molecular Weight493.48 g/mol
Exact Mass492.18
IUPAC Name4-N-[2-[3-(3,5-dichlorophenyl)phenyl]-8-methylquinazolin-4-yl]-1-N-ethylpentane-1,4-diamine
SMILESCCNCCCC(C)Nc1nc(-c2cccc(-c3cc(Cl)cc(Cl)c3)c2)nc2c(C)cccc12
InChIInChI=1S/C28H30Cl2N4/c1-4-31-13-7-9-19(3)32-28-25-12-5-8-18(2)26(25)33-27(34-28)21-11-6-10-20(14-21)22-15-23(29)17-24(30)16-22/h5-6,8,10-12,14-17,19,31H,4,7,9,13H2,1-3H3,(H,32,33,34)
InChIKeyICCKHHCVBYXUSY-UHFFFAOYSA-N
XLogP7.77
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 57.77
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 4-N-[2-[3-(3,5-dichlorophenyl)phenyl]-8-methylquinazolin-4-yl]-1-N-ethylpentane-1,4-diamine?
The IUPAC name of 4-N-[2-[3-(3,5-dichlorophenyl)phenyl]-8-methylquinazolin-4-yl]-1-N-ethylpentane-1,4-diamine (CID 145099318) is 4-N-[2-[3-(3,5-dichlorophenyl)phenyl]-8-methylquinazolin-4-yl]-1-N-ethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-[2-[3-(3,5-dichlorophenyl)phenyl]-8-methylquinazolin-4-yl]-1-N-ethylpentane-1,4-diamine?
The canonical SMILES for 4-N-[2-[3-(3,5-dichlorophenyl)phenyl]-8-methylquinazolin-4-yl]-1-N-ethylpentane-1,4-diamine is CCNCCCC(C)Nc1nc(-c2cccc(-c3cc(Cl)cc(Cl)c3)c2)nc2c(C)cccc12.
What is the InChIKey of 4-N-[2-[3-(3,5-dichlorophenyl)phenyl]-8-methylquinazolin-4-yl]-1-N-ethylpentane-1,4-diamine?
The InChIKey is ICCKHHCVBYXUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4/c1-4-31-13-7-9-19(3)32-28-25-12-5-8-18(2)26(25)33-27(34-28)21-11-6-10-20(14-21)22-15-23(29)17-24(30)16-22/h5-6,8,10-12,14-17,19,31H,4,7,9,13H2,1-3H3,(H,32,33,34).
What are the key properties of 4-N-[2-[3-(3,5-dichlorophenyl)phenyl]-8-methylquinazolin-4-yl]-1-N-ethylpentane-1,4-diamine?
4-N-[2-[3-(3,5-dichlorophenyl)phenyl]-8-methylquinazolin-4-yl]-1-N-ethylpentane-1,4-diamine has a molecular weight of 493.48 g/mol, XLogP of 7.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[3-(3,5-dichlorophenyl)phenyl]-8-methylquinazolin-4-yl]-1-N-ethylpentane-1,4-diamine is sourced from PubChem (CID 145099318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).