5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile

C33H34N4O4 — CID 18438107

IUPAC5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile
SMILESCCCCn1c(-c2ccccc2)nc(C#N)c1CN(Cc1ccc2c(c1)OCCO2)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C33H34N4O4/c1-2-3-13-37-28(27(20-34)35-33(37)26-7-5-4-6-8-26)23-36(21-24-9-11-29-31(18-24)40-16-14-38-29)22-25-10-12-30-32(19-25)41-17-15-39-30/h4-12,18-19H,2-3,13-17,21-23H2,1H3
InChIKeyITADWRYLWQAFEL-UHFFFAOYSA-N
MW550.66 g/mol
LogP5.97
Rot. Bonds10

About 5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile

5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile (PubChem CID 18438107) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is 5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile
PubChem CID18438107
Molecular FormulaC33H34N4O4
Molecular Weight550.66 g/mol
Exact Mass550.26
IUPAC Name5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile
SMILESCCCCn1c(-c2ccccc2)nc(C#N)c1CN(Cc1ccc2c(c1)OCCO2)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C33H34N4O4/c1-2-3-13-37-28(27(20-34)35-33(37)26-7-5-4-6-8-26)23-36(21-24-9-11-29-31(18-24)40-16-14-38-29)22-25-10-12-30-32(19-25)41-17-15-39-30/h4-12,18-19H,2-3,13-17,21-23H2,1H3
InChIKeyITADWRYLWQAFEL-UHFFFAOYSA-N
XLogP5.97
TPSA81.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile?
The IUPAC name of 5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile (CID 18438107) is 5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile.
What is the SMILES notation for 5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile?
The canonical SMILES for 5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile is CCCCn1c(-c2ccccc2)nc(C#N)c1CN(Cc1ccc2c(c1)OCCO2)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile?
The InChIKey is ITADWRYLWQAFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-2-3-13-37-28(27(20-34)35-33(37)26-7-5-4-6-8-26)23-36(21-24-9-11-29-31(18-24)40-16-14-38-29)22-25-10-12-30-32(19-25)41-17-15-39-30/h4-12,18-19H,2-3,13-17,21-23H2,1H3.
What are the key properties of 5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile?
5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile has a molecular weight of 550.66 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile is sourced from PubChem (CID 18438107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).