1-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane

C21H24N2O — CID 24737233

IUPAC1-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane
SMILESCc1ccc(-c2ccc3oc(CN4CCCNCC4)cc3c2)cc1
InChIInChI=1S/C21H24N2O/c1-16-3-5-17(6-4-16)18-7-8-21-19(13-18)14-20(24-21)15-23-11-2-9-22-10-12-23/h3-8,13-14,22H,2,9-12,15H2,1H3
InChIKeyIFQJURYXMOEZDH-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.20
Rot. Bonds3

About 1-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane

1-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane (PubChem CID 24737233) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane
PubChem CID24737233
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name1-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane
SMILESCc1ccc(-c2ccc3oc(CN4CCCNCC4)cc3c2)cc1
InChIInChI=1S/C21H24N2O/c1-16-3-5-17(6-4-16)18-7-8-21-19(13-18)14-20(24-21)15-23-11-2-9-22-10-12-23/h3-8,13-14,22H,2,9-12,15H2,1H3
InChIKeyIFQJURYXMOEZDH-UHFFFAOYSA-N
XLogP4.20
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine
CID 24736268
1-[4-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone
CID 24736094
1-[(4-methoxyphenyl)methyl]-4-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]piperazine
CID 24736116
1-[[5-(2-methoxyphenyl)-1-benzofuran-2-yl]methyl]piperazine
CID 24736162
3-(4-methylphenyl)-5-(piperazin-1-ylmethyl)-1,2-oxazole
CID 43348712
5-(1,4-diazepan-1-ylmethyl)-2-methylfuran-3-carbohydrazide
CID 63577670
1-ethyl-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine
CID 24736185
5-(4-methylphenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 43348682
[2-(piperazin-1-ylmethyl)-1-benzofuran-6-yl]methanamine
CID 117179209
1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
CID 82079414
2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole
CID 112719850
4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline
CID 83949534

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane (CID 24737233) is 1-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane is Cc1ccc(-c2ccc3oc(CN4CCCNCC4)cc3c2)cc1.
What is the InChIKey of 1-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane?
The InChIKey is IFQJURYXMOEZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-16-3-5-17(6-4-16)18-7-8-21-19(13-18)14-20(24-21)15-23-11-2-9-22-10-12-23/h3-8,13-14,22H,2,9-12,15H2,1H3.
What are the key properties of 1-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane?
1-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane has a molecular weight of 320.44 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 24737233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).