[1-hydroxy-1-[4-[(2-methoxyphenyl)methoxy]phenyl]propan-2-yl]-[3-(4-oxoquinazolin-3-yl)propyl]azanium chloride

C28H32ClN3O4 — CID 110184904

IUPAC[1-hydroxy-1-[4-[(2-methoxyphenyl)methoxy]phenyl]propan-2-yl]-[3-(4-oxoquinazolin-3-yl)propyl]azanium chloride
SMILESCOc1ccccc1COc1ccc(C(O)C(C)[NH2+]CCCn2cnc3ccccc3c2=O)cc1.[Cl-]
InChIInChI=1S/C28H31N3O4.ClH/c1-20(29-16-7-17-31-19-30-25-10-5-4-9-24(25)28(31)33)27(32)21-12-14-23(15-13-21)35-18-22-8-3-6-11-26(22)34-2;/h3-6,8-15,19-20,27,29,32H,7,16-18H2,1-2H3;1H
InChIKeyRLCFIKLOGOJRCE-UHFFFAOYSA-N
MW510.03 g/mol
LogP0.06
Rot. Bonds11

About [1-hydroxy-1-[4-[(2-methoxyphenyl)methoxy]phenyl]propan-2-yl]-[3-(4-oxoquinazolin-3-yl)propyl]azanium chloride

[1-hydroxy-1-[4-[(2-methoxyphenyl)methoxy]phenyl]propan-2-yl]-[3-(4-oxoquinazolin-3-yl)propyl]azanium chloride (PubChem CID 110184904) has the molecular formula C28H32ClN3O4 and a molecular weight of 510.03 g/mol. Its IUPAC name is [1-hydroxy-1-[4-[(2-methoxyphenyl)methoxy]phenyl]propan-2-yl]-[3-(4-oxoquinazolin-3-yl)propyl]azanium chloride.

Molecular Properties

Compound Name[1-hydroxy-1-[4-[(2-methoxyphenyl)methoxy]phenyl]propan-2-yl]-[3-(4-oxoquinazolin-3-yl)propyl]azanium chloride
PubChem CID110184904
Molecular FormulaC28H32ClN3O4
Molecular Weight510.03 g/mol
Exact Mass509.21
IUPAC Name[1-hydroxy-1-[4-[(2-methoxyphenyl)methoxy]phenyl]propan-2-yl]-[3-(4-oxoquinazolin-3-yl)propyl]azanium chloride
SMILESCOc1ccccc1COc1ccc(C(O)C(C)[NH2+]CCCn2cnc3ccccc3c2=O)cc1.[Cl-]
InChIInChI=1S/C28H31N3O4.ClH/c1-20(29-16-7-17-31-19-30-25-10-5-4-9-24(25)28(31)33)27(32)21-12-14-23(15-13-21)35-18-22-8-3-6-11-26(22)34-2;/h3-6,8-15,19-20,27,29,32H,7,16-18H2,1-2H3;1H
InChIKeyRLCFIKLOGOJRCE-UHFFFAOYSA-N
XLogP0.06
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.03
LogP ≤ 50.06
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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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-4-(4-oxoquinazolin-3-yl)butanamide
CID 34032078
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 46661338
3-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethyl]quinazolin-4-one
CID 2216206
3-(4-aminobutyl)quinazolin-4-one
CID 28823941
5-deuterio-3-[(2-methoxyphenyl)methyl]quinazolin-4-one
CID 175898338
3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]quinazolin-4-one
CID 110885190
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 56745247
3-[[1-[(2,5-dimethoxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]quinazolin-4-one
CID 92594591
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 51212553
N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 52509917
3-(5-aminopentyl)quinazolin-4-one
CID 54965918
(4-phenylmethoxyphenyl) 3-(4-oxoquinazolin-3-yl)propanoate
CID 16573162

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-1-[4-[(2-methoxyphenyl)methoxy]phenyl]propan-2-yl]-[3-(4-oxoquinazolin-3-yl)propyl]azanium chloride?
The IUPAC name of [1-hydroxy-1-[4-[(2-methoxyphenyl)methoxy]phenyl]propan-2-yl]-[3-(4-oxoquinazolin-3-yl)propyl]azanium chloride (CID 110184904) is [1-hydroxy-1-[4-[(2-methoxyphenyl)methoxy]phenyl]propan-2-yl]-[3-(4-oxoquinazolin-3-yl)propyl]azanium chloride.
What is the SMILES notation for [1-hydroxy-1-[4-[(2-methoxyphenyl)methoxy]phenyl]propan-2-yl]-[3-(4-oxoquinazolin-3-yl)propyl]azanium chloride?
The canonical SMILES for [1-hydroxy-1-[4-[(2-methoxyphenyl)methoxy]phenyl]propan-2-yl]-[3-(4-oxoquinazolin-3-yl)propyl]azanium chloride is COc1ccccc1COc1ccc(C(O)C(C)[NH2+]CCCn2cnc3ccccc3c2=O)cc1.[Cl-].
What is the InChIKey of [1-hydroxy-1-[4-[(2-methoxyphenyl)methoxy]phenyl]propan-2-yl]-[3-(4-oxoquinazolin-3-yl)propyl]azanium chloride?
The InChIKey is RLCFIKLOGOJRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4.ClH/c1-20(29-16-7-17-31-19-30-25-10-5-4-9-24(25)28(31)33)27(32)21-12-14-23(15-13-21)35-18-22-8-3-6-11-26(22)34-2;/h3-6,8-15,19-20,27,29,32H,7,16-18H2,1-2H3;1H.
What are the key properties of [1-hydroxy-1-[4-[(2-methoxyphenyl)methoxy]phenyl]propan-2-yl]-[3-(4-oxoquinazolin-3-yl)propyl]azanium chloride?
[1-hydroxy-1-[4-[(2-methoxyphenyl)methoxy]phenyl]propan-2-yl]-[3-(4-oxoquinazolin-3-yl)propyl]azanium chloride has a molecular weight of 510.03 g/mol, XLogP of 0.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-1-[4-[(2-methoxyphenyl)methoxy]phenyl]propan-2-yl]-[3-(4-oxoquinazolin-3-yl)propyl]azanium chloride is sourced from PubChem (CID 110184904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).