N-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine;tetrahydrochloride

C27H34Cl4N4O2 — CID 23623033

IUPACN-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.c1ccc(N2CCN(CCCOc3cccc(NC4=Nc5ccccc5OC4)c3)CC2)cc1
InChIInChI=1S/C27H30N4O2.4ClH/c1-2-9-23(10-3-1)31-17-15-30(16-18-31)14-7-19-32-24-11-6-8-22(20-24)28-27-21-33-26-13-5-4-12-25(26)29-27;;;;/h1-6,8-13,20H,7,14-19,21H2,(H,28,29);4*1H
InChIKeyFQTWXDMUOHEDCI-UHFFFAOYSA-N
MW588.41 g/mol
LogP6.50
Rot. Bonds7

About N-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine;tetrahydrochloride

N-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine;tetrahydrochloride (PubChem CID 23623033) has the molecular formula C27H34Cl4N4O2 and a molecular weight of 588.41 g/mol. Its IUPAC name is N-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine;tetrahydrochloride.

Molecular Properties

Compound NameN-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine;tetrahydrochloride
PubChem CID23623033
Molecular FormulaC27H34Cl4N4O2
Molecular Weight588.41 g/mol
Exact Mass586.14
IUPAC NameN-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.c1ccc(N2CCN(CCCOc3cccc(NC4=Nc5ccccc5OC4)c3)CC2)cc1
InChIInChI=1S/C27H30N4O2.4ClH/c1-2-9-23(10-3-1)31-17-15-30(16-18-31)14-7-19-32-24-11-6-8-22(20-24)28-27-21-33-26-13-5-4-12-25(26)29-27;;;;/h1-6,8-13,20H,7,14-19,21H2,(H,28,29);4*1H
InChIKeyFQTWXDMUOHEDCI-UHFFFAOYSA-N
XLogP6.50
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.41
LogP ≤ 56.50
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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Related Compounds

[3-[4-(4-phenylpiperazin-1-yl)butoxy]phenyl]thiourea
CID 25125678
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
[3-[5-(4-phenylpiperazin-1-yl)pentoxy]phenyl]thiourea
CID 25126004
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
N-[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 3070138
[3-[8-[4-(4-fluorophenyl)piperazin-1-yl]octoxy]phenyl]thiourea
CID 25126008
[3-[8-[4-(4-methylphenyl)piperazin-1-yl]octoxy]phenyl]thiourea
CID 88958437
1-[5-(2,3-dihydro-1H-inden-5-yloxy)pentyl]-4-phenylpiperazine;hydrochloride
CID 45260941
1,4-bis(7-phenoxyheptyl)piperazine;dihydrochloride
CID 155568603
4-[2-(4-phenylpiperazin-1-yl)ethoxy]benzene-1,2-diamine
CID 11404189
N-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
CID 68650109
6-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butoxy]-4H-1,4-benzoxazin-3-one
CID 126557618

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine;tetrahydrochloride?
The IUPAC name of N-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine;tetrahydrochloride (CID 23623033) is N-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine;tetrahydrochloride.
What is the SMILES notation for N-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine;tetrahydrochloride?
The canonical SMILES for N-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine;tetrahydrochloride is Cl.Cl.Cl.Cl.c1ccc(N2CCN(CCCOc3cccc(NC4=Nc5ccccc5OC4)c3)CC2)cc1.
What is the InChIKey of N-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine;tetrahydrochloride?
The InChIKey is FQTWXDMUOHEDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2.4ClH/c1-2-9-23(10-3-1)31-17-15-30(16-18-31)14-7-19-32-24-11-6-8-22(20-24)28-27-21-33-26-13-5-4-12-25(26)29-27;;;;/h1-6,8-13,20H,7,14-19,21H2,(H,28,29);4*1H.
What are the key properties of N-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine;tetrahydrochloride?
N-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine;tetrahydrochloride has a molecular weight of 588.41 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]-2H-1,4-benzoxazin-3-amine;tetrahydrochloride is sourced from PubChem (CID 23623033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).