1-(4-ethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C21H24N2O2 — CID 46036769

IUPAC1-(4-ethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCOc1ccc(C2c3cccn3CCCN2Cc2ccco2)cc1
InChIInChI=1S/C21H24N2O2/c1-2-24-18-10-8-17(9-11-18)21-20-7-3-12-22(20)13-5-14-23(21)16-19-6-4-15-25-19/h3-4,6-12,15,21H,2,5,13-14,16H2,1H3
InChIKeyIHMWYHFKRRIQRA-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.48
Rot. Bonds5

About 1-(4-ethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

1-(4-ethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46036769) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46036769
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-(4-ethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCOc1ccc(C2c3cccn3CCCN2Cc2ccco2)cc1
InChIInChI=1S/C21H24N2O2/c1-2-24-18-10-8-17(9-11-18)21-20-7-3-12-22(20)13-5-14-23(21)16-19-6-4-15-25-19/h3-4,6-12,15,21H,2,5,13-14,16H2,1H3
InChIKeyIHMWYHFKRRIQRA-UHFFFAOYSA-N
XLogP4.48
TPSA30.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 1-(4-ethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46036769) is 1-(4-ethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CCOc1ccc(C2c3cccn3CCCN2Cc2ccco2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is IHMWYHFKRRIQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-2-24-18-10-8-17(9-11-18)21-20-7-3-12-22(20)13-5-14-23(21)16-19-6-4-15-25-19/h3-4,6-12,15,21H,2,5,13-14,16H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
1-(4-ethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 336.44 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46036769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).