2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol

C24H28N2O2 — CID 46036949

IUPAC2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
SMILESCOc1cccc(CN2CCCn3cccc3C2c2ccc(C)c(C)c2)c1O
InChIInChI=1S/C24H28N2O2/c1-17-10-11-19(15-18(17)2)23-21-8-5-12-25(21)13-6-14-26(23)16-20-7-4-9-22(28-3)24(20)27/h4-5,7-12,15,23,27H,6,13-14,16H2,1-3H3
InChIKeyVUFRSDIHVOLQRL-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.81
Rot. Bonds4

About 2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol

2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol (PubChem CID 46036949) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
PubChem CID46036949
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
SMILESCOc1cccc(CN2CCCn3cccc3C2c2ccc(C)c(C)c2)c1O
InChIInChI=1S/C24H28N2O2/c1-17-10-11-19(15-18(17)2)23-21-8-5-12-25(21)13-6-14-26(23)16-20-7-4-9-22(28-3)24(20)27/h4-5,7-12,15,23,27H,6,13-14,16H2,1-3H3
InChIKeyVUFRSDIHVOLQRL-UHFFFAOYSA-N
XLogP4.81
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
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-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol (CID 46036949) is 2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol is COc1cccc(CN2CCCn3cccc3C2c2ccc(C)c(C)c2)c1O.
What is the InChIKey of 2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol?
The InChIKey is VUFRSDIHVOLQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-17-10-11-19(15-18(17)2)23-21-8-5-12-25(21)13-6-14-26(23)16-20-7-4-9-22(28-3)24(20)27/h4-5,7-12,15,23,27H,6,13-14,16H2,1-3H3.
What are the key properties of 2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol?
2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol has a molecular weight of 376.50 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol is sourced from PubChem (CID 46036949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).