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

C34H34FN3O2 — CID 69326417

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine
SMILESCCCCn1c(CN(CCc2ccc3ccccc3c2)Cc2ccc3c(c2)OCO3)cnc1-c1ccc(F)cc1
InChIInChI=1S/C34H34FN3O2/c1-2-3-17-38-31(21-36-34(38)28-11-13-30(35)14-12-28)23-37(22-26-9-15-32-33(20-26)40-24-39-32)18-16-25-8-10-27-6-4-5-7-29(27)19-25/h4-15,19-21H,2-3,16-18,22-24H2,1H3
InChIKeyAMRFZLBEQSATHE-UHFFFAOYSA-N
MW535.66 g/mol
LogP7.62
Rot. Bonds11

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine (PubChem CID 69326417) has the molecular formula C34H34FN3O2 and a molecular weight of 535.66 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine
PubChem CID69326417
Molecular FormulaC34H34FN3O2
Molecular Weight535.66 g/mol
Exact Mass535.26
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine
SMILESCCCCn1c(CN(CCc2ccc3ccccc3c2)Cc2ccc3c(c2)OCO3)cnc1-c1ccc(F)cc1
InChIInChI=1S/C34H34FN3O2/c1-2-3-17-38-31(21-36-34(38)28-11-13-30(35)14-12-28)23-37(22-26-9-15-32-33(20-26)40-24-39-32)18-16-25-8-10-27-6-4-5-7-29(27)19-25/h4-15,19-21H,2-3,16-18,22-24H2,1H3
InChIKeyAMRFZLBEQSATHE-UHFFFAOYSA-N
XLogP7.62
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-fluorophenyl)imidazol-4-yl]methyl]pentan-1-amine
CID 69356350
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-fluorophenyl)ethanamine
CID 69327062
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine
CID 69325685
1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine
CID 69326240
1-(1,3-benzodioxol-5-yl)-N-[[2,5-bis(2,2,2-trifluoroethoxy)phenyl]methyl]-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]methanamine
CID 87784664
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine
CID 69327239
N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine
CID 10163162
N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-methylphenyl)methyl]-2-phenylethanamine
CID 69325628
N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(3,4-dimethylphenyl)methyl]-2-phenylethanamine
CID 69325911
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-phenylimidazol-4-yl)methyl]-2-cyclopentyl-2-phenylethanamine
CID 10052884

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine (CID 69326417) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine is CCCCn1c(CN(CCc2ccc3ccccc3c2)Cc2ccc3c(c2)OCO3)cnc1-c1ccc(F)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine?
The InChIKey is AMRFZLBEQSATHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O2/c1-2-3-17-38-31(21-36-34(38)28-11-13-30(35)14-12-28)23-37(22-26-9-15-32-33(20-26)40-24-39-32)18-16-25-8-10-27-6-4-5-7-29(27)19-25/h4-15,19-21H,2-3,16-18,22-24H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine has a molecular weight of 535.66 g/mol, XLogP of 7.62, 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-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine is sourced from PubChem (CID 69326417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).