2-butan-2-yl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine

C28H38N4O — CID 118617784

IUPAC2-butan-2-yl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine
SMILESCCCN(C)c1ccc2nc(C(C)CC)nc(N3CCC(c4ccccc4OC)CC3)c2c1
InChIInChI=1S/C28H38N4O/c1-6-16-31(4)22-12-13-25-24(19-22)28(30-27(29-25)20(3)7-2)32-17-14-21(15-18-32)23-10-8-9-11-26(23)33-5/h8-13,19-21H,6-7,14-18H2,1-5H3
InChIKeyXWGKKWOIGJVDKJ-UHFFFAOYSA-N
MW446.64 g/mol
LogP6.38
Rot. Bonds8

About 2-butan-2-yl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine

2-butan-2-yl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine (PubChem CID 118617784) has the molecular formula C28H38N4O and a molecular weight of 446.64 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine.

Molecular Properties

Compound Name2-butan-2-yl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine
PubChem CID118617784
Molecular FormulaC28H38N4O
Molecular Weight446.64 g/mol
Exact Mass446.30
IUPAC Name2-butan-2-yl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine
SMILESCCCN(C)c1ccc2nc(C(C)CC)nc(N3CCC(c4ccccc4OC)CC3)c2c1
InChIInChI=1S/C28H38N4O/c1-6-16-31(4)22-12-13-25-24(19-22)28(30-27(29-25)20(3)7-2)32-17-14-21(15-18-32)23-10-8-9-11-26(23)33-5/h8-13,19-21H,6-7,14-18H2,1-5H3
InChIKeyXWGKKWOIGJVDKJ-UHFFFAOYSA-N
XLogP6.38
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine?
The IUPAC name of 2-butan-2-yl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine (CID 118617784) is 2-butan-2-yl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine.
What is the SMILES notation for 2-butan-2-yl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine?
The canonical SMILES for 2-butan-2-yl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine is CCCN(C)c1ccc2nc(C(C)CC)nc(N3CCC(c4ccccc4OC)CC3)c2c1.
What is the InChIKey of 2-butan-2-yl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine?
The InChIKey is XWGKKWOIGJVDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O/c1-6-16-31(4)22-12-13-25-24(19-22)28(30-27(29-25)20(3)7-2)32-17-14-21(15-18-32)23-10-8-9-11-26(23)33-5/h8-13,19-21H,6-7,14-18H2,1-5H3.
What are the key properties of 2-butan-2-yl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine?
2-butan-2-yl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine has a molecular weight of 446.64 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-propylquinazolin-6-amine is sourced from PubChem (CID 118617784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).