6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-ylquinazolin-4-amine;hydrochloride

C22H28ClN5O — CID 44532420

IUPAC6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-ylquinazolin-4-amine;hydrochloride
SMILESCOc1ccc2nc(N3CCNCC3)nc(NCCCc3ccccc3)c2c1.Cl
InChIInChI=1S/C22H27N5O.ClH/c1-28-18-9-10-20-19(16-18)21(24-11-5-8-17-6-3-2-4-7-17)26-22(25-20)27-14-12-23-13-15-27;/h2-4,6-7,9-10,16,23H,5,8,11-15H2,1H3,(H,24,25,26);1H
InChIKeyUYSDCAQKBJFIHE-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.51
Rot. Bonds7

About 6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-ylquinazolin-4-amine;hydrochloride

6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-ylquinazolin-4-amine;hydrochloride (PubChem CID 44532420) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is 6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-ylquinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-ylquinazolin-4-amine;hydrochloride
PubChem CID44532420
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC Name6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-ylquinazolin-4-amine;hydrochloride
SMILESCOc1ccc2nc(N3CCNCC3)nc(NCCCc3ccccc3)c2c1.Cl
InChIInChI=1S/C22H27N5O.ClH/c1-28-18-9-10-20-19(16-18)21(24-11-5-8-17-6-3-2-4-7-17)26-22(25-20)27-14-12-23-13-15-27;/h2-4,6-7,9-10,16,23H,5,8,11-15H2,1H3,(H,24,25,26);1H
InChIKeyUYSDCAQKBJFIHE-UHFFFAOYSA-N
XLogP3.51
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.51
H-Bond Donors ≤ 52
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 6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-ylquinazolin-4-amine;hydrochloride?
The IUPAC name of 6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-ylquinazolin-4-amine;hydrochloride (CID 44532420) is 6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-ylquinazolin-4-amine;hydrochloride.
What is the SMILES notation for 6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-ylquinazolin-4-amine;hydrochloride?
The canonical SMILES for 6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-ylquinazolin-4-amine;hydrochloride is COc1ccc2nc(N3CCNCC3)nc(NCCCc3ccccc3)c2c1.Cl.
What is the InChIKey of 6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-ylquinazolin-4-amine;hydrochloride?
The InChIKey is UYSDCAQKBJFIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.ClH/c1-28-18-9-10-20-19(16-18)21(24-11-5-8-17-6-3-2-4-7-17)26-22(25-20)27-14-12-23-13-15-27;/h2-4,6-7,9-10,16,23H,5,8,11-15H2,1H3,(H,24,25,26);1H.
What are the key properties of 6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-ylquinazolin-4-amine;hydrochloride?
6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-ylquinazolin-4-amine;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-(3-phenylpropyl)-2-piperazin-1-ylquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 44532420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).