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

C30H32FN3O2 — CID 69327062

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-fluorophenyl)ethanamine
SMILESCCCCn1c(CN(CCc2ccccc2F)Cc2ccc3c(c2)OCO3)cnc1-c1ccccc1
InChIInChI=1S/C30H32FN3O2/c1-2-3-16-34-26(19-32-30(34)25-10-5-4-6-11-25)21-33(17-15-24-9-7-8-12-27(24)31)20-23-13-14-28-29(18-23)36-22-35-28/h4-14,18-19H,2-3,15-17,20-22H2,1H3
InChIKeyAPSBNZZFYRHWRV-UHFFFAOYSA-N
MW485.60 g/mol
LogP6.46
Rot. Bonds11

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-fluorophenyl)ethanamine (PubChem CID 69327062) has the molecular formula C30H32FN3O2 and a molecular weight of 485.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-fluorophenyl)ethanamine
PubChem CID69327062
Molecular FormulaC30H32FN3O2
Molecular Weight485.60 g/mol
Exact Mass485.25
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-fluorophenyl)ethanamine
SMILESCCCCn1c(CN(CCc2ccccc2F)Cc2ccc3c(c2)OCO3)cnc1-c1ccccc1
InChIInChI=1S/C30H32FN3O2/c1-2-3-16-34-26(19-32-30(34)25-10-5-4-6-11-25)21-33(17-15-24-9-7-8-12-27(24)31)20-23-13-14-28-29(18-23)36-22-35-28/h4-14,18-19H,2-3,15-17,20-22H2,1H3
InChIKeyAPSBNZZFYRHWRV-UHFFFAOYSA-N
XLogP6.46
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine
CID 69325685
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine
CID 69326417
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine
CID 69356350
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)-N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine
CID 69327239
N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(3,4-dimethylphenyl)methyl]-2-phenylethanamine
CID 69325911
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-cyclopentyl-2-phenylethanamine
CID 10052884
N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-methylphenyl)methyl]-2-phenylethanamine
CID 69325628
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenyl-N-[(2-phenyl-3-propylimidazol-4-yl)methyl]methanamine
CID 10161292
1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine
CID 69326240
N-benzyl-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-phenylmethanamine
CID 69301657
N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(2-chlorophenyl)methyl]-2-phenylethanamine
CID 69326113

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-fluorophenyl)ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-fluorophenyl)ethanamine (CID 69327062) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-fluorophenyl)ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-fluorophenyl)ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-fluorophenyl)ethanamine is CCCCn1c(CN(CCc2ccccc2F)Cc2ccc3c(c2)OCO3)cnc1-c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-fluorophenyl)ethanamine?
The InChIKey is APSBNZZFYRHWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O2/c1-2-3-16-34-26(19-32-30(34)25-10-5-4-6-11-25)21-33(17-15-24-9-7-8-12-27(24)31)20-23-13-14-28-29(18-23)36-22-35-28/h4-14,18-19H,2-3,15-17,20-22H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-fluorophenyl)ethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-fluorophenyl)ethanamine has a molecular weight of 485.60 g/mol, XLogP of 6.46, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-fluorophenyl)ethanamine is sourced from PubChem (CID 69327062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).