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

C31H34FN3O4 — CID 69326240

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine
SMILESCCCCn1c(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(OC)cc2OC)cnc1-c1ccc(F)cc1
InChIInChI=1S/C31H34FN3O4/c1-4-5-14-35-26(17-33-31(35)23-7-10-25(32)11-8-23)20-34(18-22-6-13-28-30(15-22)39-21-38-28)19-24-9-12-27(36-2)16-29(24)37-3/h6-13,15-17H,4-5,14,18-21H2,1-3H3
InChIKeyALFJFNZGCRCTDS-UHFFFAOYSA-N
MW531.63 g/mol
LogP6.44
Rot. Bonds12

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

1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine (PubChem CID 69326240) has the molecular formula C31H34FN3O4 and a molecular weight of 531.63 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine
PubChem CID69326240
Molecular FormulaC31H34FN3O4
Molecular Weight531.63 g/mol
Exact Mass531.25
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine
SMILESCCCCn1c(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(OC)cc2OC)cnc1-c1ccc(F)cc1
InChIInChI=1S/C31H34FN3O4/c1-4-5-14-35-26(17-33-31(35)23-7-10-25(32)11-8-23)20-34(18-22-6-13-28-30(15-22)39-21-38-28)19-24-9-12-27(36-2)16-29(24)37-3/h6-13,15-17H,4-5,14,18-21H2,1-3H3
InChIKeyALFJFNZGCRCTDS-UHFFFAOYSA-N
XLogP6.44
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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-(4-fluorophenyl)imidazol-4-yl]methyl]-2-naphthalen-2-ylethanamine
CID 69326417
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-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine
CID 69327239
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-(2-ethoxyphenyl)ethanamine
CID 69325685
N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1-phenylmethanamine
CID 10274945
N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine
CID 69327340
N-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]ethanamine
CID 10163162
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-2-cyclopentyl-2-phenylethanamine
CID 10052884
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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine (CID 69326240) is 1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine is CCCCn1c(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(OC)cc2OC)cnc1-c1ccc(F)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine?
The InChIKey is ALFJFNZGCRCTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O4/c1-4-5-14-35-26(17-33-31(35)23-7-10-25(32)11-8-23)20-34(18-22-6-13-28-30(15-22)39-21-38-28)19-24-9-12-27(36-2)16-29(24)37-3/h6-13,15-17H,4-5,14,18-21H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine has a molecular weight of 531.63 g/mol, XLogP of 6.44, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine is sourced from PubChem (CID 69326240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).