4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile

C37H34N4O4 — CID 18438010

IUPAC4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccc(C#N)cc2)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C37H34N4O4/c1-2-3-17-41-31(36(29-13-9-26(20-38)10-14-29)39-37(41)30-7-5-4-6-8-30)23-40(21-27-11-15-32-34(18-27)44-24-42-32)22-28-12-16-33-35(19-28)45-25-43-33/h4-16,18-19H,2-3,17,21-25H2,1H3
InChIKeyALGQVRGZEYKOSJ-UHFFFAOYSA-N
MW598.70 g/mol
LogP7.55
Rot. Bonds11

About 4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile

4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile (PubChem CID 18438010) has the molecular formula C37H34N4O4 and a molecular weight of 598.70 g/mol. Its IUPAC name is 4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile
PubChem CID18438010
Molecular FormulaC37H34N4O4
Molecular Weight598.70 g/mol
Exact Mass598.26
IUPAC Name4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile
SMILESCCCCn1c(-c2ccccc2)nc(-c2ccc(C#N)cc2)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C37H34N4O4/c1-2-3-17-41-31(36(29-13-9-26(20-38)10-14-29)39-37(41)30-7-5-4-6-8-30)23-40(21-27-11-15-32-34(18-27)44-24-42-32)22-28-12-16-33-35(19-28)45-25-43-33/h4-16,18-19H,2-3,17,21-25H2,1H3
InChIKeyALGQVRGZEYKOSJ-UHFFFAOYSA-N
XLogP7.55
TPSA81.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 18437420
N-[[5-(2H-azirin-3-yl)-3-butyl-2-phenylimidazol-4-yl]methyl]-1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)methanamine
CID 142815173
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-ethylsulfanylphenyl)-2-phenylimidazol-4-yl]methyl]methanamine
CID 18437456
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-ethyl-2,5-diphenylimidazol-4-yl)methyl]methanamine
CID 18437477
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-bromo-3-butyl-2-phenylimidazol-4-yl)methyl]methanamine
CID 18437480
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(2-fluorophenyl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 18437411
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-methylphenyl)-2-phenylimidazol-4-yl]methyl]-1-(3-ethoxyphenyl)methanamine
CID 10175277
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(cyclohexen-1-yl)-5-phenylimidazol-4-yl]methyl]methanamine
CID 58786341
5-[[bis(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazole-4-carbonitrile
CID 18438107
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine
CID 142815237
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
CID 18437564
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine
CID 69326652

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile?
The IUPAC name of 4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile (CID 18438010) is 4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile?
The canonical SMILES for 4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile is CCCCn1c(-c2ccccc2)nc(-c2ccc(C#N)cc2)c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile?
The InChIKey is ALGQVRGZEYKOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O4/c1-2-3-17-41-31(36(29-13-9-26(20-38)10-14-29)39-37(41)30-7-5-4-6-8-30)23-40(21-27-11-15-32-34(18-27)44-24-42-32)22-28-12-16-33-35(19-28)45-25-43-33/h4-16,18-19H,2-3,17,21-25H2,1H3.
What are the key properties of 4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile?
4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile has a molecular weight of 598.70 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile is sourced from PubChem (CID 18438010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).