2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol

C22H24N2O2 — CID 46032859

IUPAC2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN2CCCn3cccc3C2c2cccc(O)c2)c1
InChIInChI=1S/C22H24N2O2/c1-16-8-9-21(26)18(13-16)15-24-12-4-11-23-10-3-7-20(23)22(24)17-5-2-6-19(25)14-17/h2-3,5-10,13-14,22,25-26H,4,11-12,15H2,1H3
InChIKeyRQQAADUBJADPIC-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.20
Rot. Bonds3

About 2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol

2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol (PubChem CID 46032859) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol
PubChem CID46032859
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN2CCCn3cccc3C2c2cccc(O)c2)c1
InChIInChI=1S/C22H24N2O2/c1-16-8-9-21(26)18(13-16)15-24-12-4-11-23-10-3-7-20(23)22(24)17-5-2-6-19(25)14-17/h2-3,5-10,13-14,22,25-26H,4,11-12,15H2,1H3
InChIKeyRQQAADUBJADPIC-UHFFFAOYSA-N
XLogP4.20
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol?
The IUPAC name of 2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol (CID 46032859) is 2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol?
The canonical SMILES for 2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol is Cc1ccc(O)c(CN2CCCn3cccc3C2c2cccc(O)c2)c1.
What is the InChIKey of 2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol?
The InChIKey is RQQAADUBJADPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-16-8-9-21(26)18(13-16)15-24-12-4-11-23-10-3-7-20(23)22(24)17-5-2-6-19(25)14-17/h2-3,5-10,13-14,22,25-26H,4,11-12,15H2,1H3.
What are the key properties of 2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol?
2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol has a molecular weight of 348.45 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-hydroxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol is sourced from PubChem (CID 46032859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).