N-[7-chloro-2-[4-(4-methoxyphenyl)phenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine

C28H31ClN4O — CID 68861008

IUPACN-[7-chloro-2-[4-(4-methoxyphenyl)phenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(-c2ccc(-c3ccc(OC)cc3)cc2)nc2cc(Cl)ccc12
InChIInChI=1S/C28H31ClN4O/c1-4-33(5-2)18-6-17-30-28-25-16-13-23(29)19-26(25)31-27(32-28)22-9-7-20(8-10-22)21-11-14-24(34-3)15-12-21/h7-16,19H,4-6,17-18H2,1-3H3,(H,30,31,32)
InChIKeyGSDICUBXNIGKDM-UHFFFAOYSA-N
MW475.04 g/mol
LogP6.77
Rot. Bonds10

About N-[7-chloro-2-[4-(4-methoxyphenyl)phenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine

N-[7-chloro-2-[4-(4-methoxyphenyl)phenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 68861008) has the molecular formula C28H31ClN4O and a molecular weight of 475.04 g/mol. Its IUPAC name is N-[7-chloro-2-[4-(4-methoxyphenyl)phenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[7-chloro-2-[4-(4-methoxyphenyl)phenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
PubChem CID68861008
Molecular FormulaC28H31ClN4O
Molecular Weight475.04 g/mol
Exact Mass474.22
IUPAC NameN-[7-chloro-2-[4-(4-methoxyphenyl)phenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(-c2ccc(-c3ccc(OC)cc3)cc2)nc2cc(Cl)ccc12
InChIInChI=1S/C28H31ClN4O/c1-4-33(5-2)18-6-17-30-28-25-16-13-23(29)19-26(25)31-27(32-28)22-9-7-20(8-10-22)21-11-14-24(34-3)15-12-21/h7-16,19H,4-6,17-18H2,1-3H3,(H,30,31,32)
InChIKeyGSDICUBXNIGKDM-UHFFFAOYSA-N
XLogP6.77
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.04
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[7-chloro-2-[4-(4-methoxyphenyl)phenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[7-chloro-2-[4-(4-methoxyphenyl)phenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine (CID 68861008) is N-[7-chloro-2-[4-(4-methoxyphenyl)phenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[7-chloro-2-[4-(4-methoxyphenyl)phenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[7-chloro-2-[4-(4-methoxyphenyl)phenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1nc(-c2ccc(-c3ccc(OC)cc3)cc2)nc2cc(Cl)ccc12.
What is the InChIKey of N-[7-chloro-2-[4-(4-methoxyphenyl)phenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is GSDICUBXNIGKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O/c1-4-33(5-2)18-6-17-30-28-25-16-13-23(29)19-26(25)31-27(32-28)22-9-7-20(8-10-22)21-11-14-24(34-3)15-12-21/h7-16,19H,4-6,17-18H2,1-3H3,(H,30,31,32).
What are the key properties of N-[7-chloro-2-[4-(4-methoxyphenyl)phenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
N-[7-chloro-2-[4-(4-methoxyphenyl)phenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 475.04 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-2-[4-(4-methoxyphenyl)phenyl]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 68861008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).