2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine

C37H36N4O5 — CID 142815237

IUPAC2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine
SMILESCCCCn1c(-c2ccc(N=O)cc2)nc(-c2ccccc2)c1CN(CCc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C37H36N4O5/c1-2-3-18-41-31(36(28-7-5-4-6-8-28)38-37(41)29-11-13-30(39-42)14-12-29)23-40(22-27-10-16-33-35(21-27)46-25-44-33)19-17-26-9-15-32-34(20-26)45-24-43-32/h4-16,20-21H,2-3,17-19,22-25H2,1H3
InChIKeySIOCXMNBZUSCAL-UHFFFAOYSA-N
MW616.72 g/mol
LogP8.12
Rot. Bonds13

About 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine

2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine (PubChem CID 142815237) has the molecular formula C37H36N4O5 and a molecular weight of 616.72 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine
PubChem CID142815237
Molecular FormulaC37H36N4O5
Molecular Weight616.72 g/mol
Exact Mass616.27
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine
SMILESCCCCn1c(-c2ccc(N=O)cc2)nc(-c2ccccc2)c1CN(CCc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C37H36N4O5/c1-2-3-18-41-31(36(28-7-5-4-6-8-28)38-37(41)29-11-13-30(39-42)14-12-29)23-40(22-27-10-16-33-35(21-27)46-25-44-33)19-17-26-9-15-32-34(20-26)45-24-43-32/h4-16,20-21H,2-3,17-19,22-25H2,1H3
InChIKeySIOCXMNBZUSCAL-UHFFFAOYSA-N
XLogP8.12
TPSA87.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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
4-[5-[[bis(1,3-benzodioxol-5-ylmethyl)amino]methyl]-1-butyl-2-phenylimidazol-4-yl]benzonitrile
CID 18438010
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
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-methoxyphenyl)-5-phenylimidazol-4-yl]methyl]butan-1-amine
CID 69326652
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
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
CID 18437564
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
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
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)butan-1-amine
CID 69325436

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine?
The IUPAC name of 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) is 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine is CCCCn1c(-c2ccc(N=O)cc2)nc(-c2ccccc2)c1CN(CCc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine?
The InChIKey is SIOCXMNBZUSCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O5/c1-2-3-18-41-31(36(28-7-5-4-6-8-28)38-37(41)29-11-13-30(39-42)14-12-29)23-40(22-27-10-16-33-35(21-27)46-25-44-33)19-17-26-9-15-32-34(20-26)45-24-43-32/h4-16,20-21H,2-3,17-19,22-25H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine has a molecular weight of 616.72 g/mol, XLogP of 8.12, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-nitrosophenyl)-5-phenylimidazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 142815237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).