1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-butyl-2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]methanamine

C30H30FN3O4 — CID 69302790

IUPAC1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-butyl-2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]methanamine
SMILESCCCCc1nc(-c2cccc(F)c2)[nH]c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C30H30FN3O4/c1-2-3-7-24-25(33-30(32-24)22-5-4-6-23(31)14-22)17-34(15-20-8-10-26-28(12-20)37-18-35-26)16-21-9-11-27-29(13-21)38-19-36-27/h4-6,8-14H,2-3,7,15-19H2,1H3,(H,32,33)
InChIKeyVSBKVNFYPRRNCX-UHFFFAOYSA-N
MW515.59 g/mol
LogP6.22
Rot. Bonds10

About 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-butyl-2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-butyl-2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]methanamine (PubChem CID 69302790) has the molecular formula C30H30FN3O4 and a molecular weight of 515.59 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-butyl-2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-butyl-2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]methanamine
PubChem CID69302790
Molecular FormulaC30H30FN3O4
Molecular Weight515.59 g/mol
Exact Mass515.22
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-butyl-2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]methanamine
SMILESCCCCc1nc(-c2cccc(F)c2)[nH]c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C30H30FN3O4/c1-2-3-7-24-25(33-30(32-24)22-5-4-6-23(31)14-22)17-34(15-20-8-10-26-28(12-20)37-18-35-26)16-21-9-11-27-29(13-21)38-19-36-27/h4-6,8-14H,2-3,7,15-19H2,1H3,(H,32,33)
InChIKeyVSBKVNFYPRRNCX-UHFFFAOYSA-N
XLogP6.22
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-butyl-2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]methanamine with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(4-butyl-2-phenyl-1H-imidazol-5-yl)methyl]-N-methylmethanamine
CID 69301644
N-[(4-butyl-2-phenyl-1H-imidazol-5-yl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylmethanamine
CID 69301404
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine
CID 69327239
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-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine
CID 69326417
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-butyl-1,3-diphenylpyrazol-4-yl)methyl]methanamine
CID 18437484
N-(1,3-benzodioxol-5-ylmethyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 55542053
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-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-(4-iodophenyl)ethanamine
CID 90787084
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868933
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-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine
CID 69356350

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-butyl-2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-butyl-2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]methanamine (CID 69302790) is 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-butyl-2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-butyl-2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-butyl-2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]methanamine is CCCCc1nc(-c2cccc(F)c2)[nH]c1CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-butyl-2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]methanamine?
The InChIKey is VSBKVNFYPRRNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O4/c1-2-3-7-24-25(33-30(32-24)22-5-4-6-23(31)14-22)17-34(15-20-8-10-26-28(12-20)37-18-35-26)16-21-9-11-27-29(13-21)38-19-36-27/h4-6,8-14H,2-3,7,15-19H2,1H3,(H,32,33).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-butyl-2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-butyl-2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]methanamine has a molecular weight of 515.59 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[4-butyl-2-(3-fluorophenyl)-1H-imidazol-5-yl]methyl]methanamine is sourced from PubChem (CID 69302790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).