2-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinazolin-4-amine

C28H37N5O — CID 20963220

IUPAC2-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinazolin-4-amine
SMILESCOc1ccc(-c2nc(NCCCN3CCC(N4CCCCC4)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C28H37N5O/c1-34-24-12-10-22(11-13-24)27-30-26-9-4-3-8-25(26)28(31-27)29-16-7-17-32-20-14-23(15-21-32)33-18-5-2-6-19-33/h3-4,8-13,23H,2,5-7,14-21H2,1H3,(H,29,30,31)
InChIKeySZELCXRKAXCZBH-UHFFFAOYSA-N
MW459.64 g/mol
LogP5.06
Rot. Bonds8

About 2-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinazolin-4-amine

2-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinazolin-4-amine (PubChem CID 20963220) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinazolin-4-amine
PubChem CID20963220
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC Name2-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinazolin-4-amine
SMILESCOc1ccc(-c2nc(NCCCN3CCC(N4CCCCC4)CC3)c3ccccc3n2)cc1
InChIInChI=1S/C28H37N5O/c1-34-24-12-10-22(11-13-24)27-30-26-9-4-3-8-25(26)28(31-27)29-16-7-17-32-20-14-23(15-21-32)33-18-5-2-6-19-33/h3-4,8-13,23H,2,5-7,14-21H2,1H3,(H,29,30,31)
InChIKeySZELCXRKAXCZBH-UHFFFAOYSA-N
XLogP5.06
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinazolin-4-amine?
The IUPAC name of 2-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinazolin-4-amine (CID 20963220) is 2-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinazolin-4-amine.
What is the SMILES notation for 2-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinazolin-4-amine?
The canonical SMILES for 2-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinazolin-4-amine is COc1ccc(-c2nc(NCCCN3CCC(N4CCCCC4)CC3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinazolin-4-amine?
The InChIKey is SZELCXRKAXCZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O/c1-34-24-12-10-22(11-13-24)27-30-26-9-4-3-8-25(26)28(31-27)29-16-7-17-32-20-14-23(15-21-32)33-18-5-2-6-19-33/h3-4,8-13,23H,2,5-7,14-21H2,1H3,(H,29,30,31).
What are the key properties of 2-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinazolin-4-amine?
2-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinazolin-4-amine has a molecular weight of 459.64 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]quinazolin-4-amine is sourced from PubChem (CID 20963220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).