2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one

C30H34N4O3 — CID 135914783

IUPAC2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCc1ccccc1C(OCC(O)CN1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1)c1ccccc1
InChIInChI=1S/C30H34N4O3/c1-22-9-5-6-12-25(22)29(23-10-3-2-4-11-23)37-21-24(35)19-33-15-17-34(18-16-33)20-28-31-27-14-8-7-13-26(27)30(36)32-28/h2-14,24,29,35H,15-21H2,1H3,(H,31,32,36)
InChIKeyRQVMTNHOAKTURR-UHFFFAOYSA-N
MW498.63 g/mol
LogP3.52
Rot. Bonds9

About 2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one

2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135914783) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135914783
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCc1ccccc1C(OCC(O)CN1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1)c1ccccc1
InChIInChI=1S/C30H34N4O3/c1-22-9-5-6-12-25(22)29(23-10-3-2-4-11-23)37-21-24(35)19-33-15-17-34(18-16-33)20-28-31-27-14-8-7-13-26(27)30(36)32-28/h2-14,24,29,35H,15-21H2,1H3,(H,31,32,36)
InChIKeyRQVMTNHOAKTURR-UHFFFAOYSA-N
XLogP3.52
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione
CID 31563617
2-[(4-propylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135802761
2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135809530
(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
CID 124718785
2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135930616
(2S)-1-(benzimidazol-1-yl)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
CID 51545092
2-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 136868764
5,5-diethyl-3-[(2R)-2-hydroxy-3-[(S)-(2-methylphenyl)-phenylmethoxy]propyl]imidazolidine-2,4-dione
CID 31571826
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135429215
2-[[4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135956158

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one (CID 135914783) is 2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one is Cc1ccccc1C(OCC(O)CN1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1)c1ccccc1.
What is the InChIKey of 2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is RQVMTNHOAKTURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-22-9-5-6-12-25(22)29(23-10-3-2-4-11-23)37-21-24(35)19-33-15-17-34(18-16-33)20-28-31-27-14-8-7-13-26(27)30(36)32-28/h2-14,24,29,35H,15-21H2,1H3,(H,31,32,36).
What are the key properties of 2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 498.63 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135914783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).