N-[[3-butyl-2-(2-fluorophenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylmethanamine

C30H32FN3O2 — CID 10140948

IUPACN-[[3-butyl-2-(2-fluorophenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylmethanamine
SMILESCCCCn1c(CN(Cc2ccccc2)Cc2ccc3c(c2)OCCO3)cnc1-c1ccccc1F
InChIInChI=1S/C30H32FN3O2/c1-2-3-15-34-25(19-32-30(34)26-11-7-8-12-27(26)31)22-33(20-23-9-5-4-6-10-23)21-24-13-14-28-29(18-24)36-17-16-35-28/h4-14,18-19H,2-3,15-17,20-22H2,1H3
InChIKeyDJBZGVWJUDWMMQ-UHFFFAOYSA-N
MW485.60 g/mol
LogP6.46
Rot. Bonds10

About N-[[3-butyl-2-(2-fluorophenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylmethanamine

N-[[3-butyl-2-(2-fluorophenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylmethanamine (PubChem CID 10140948) has the molecular formula C30H32FN3O2 and a molecular weight of 485.60 g/mol. Its IUPAC name is N-[[3-butyl-2-(2-fluorophenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[3-butyl-2-(2-fluorophenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylmethanamine
PubChem CID10140948
Molecular FormulaC30H32FN3O2
Molecular Weight485.60 g/mol
Exact Mass485.25
IUPAC NameN-[[3-butyl-2-(2-fluorophenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylmethanamine
SMILESCCCCn1c(CN(Cc2ccccc2)Cc2ccc3c(c2)OCCO3)cnc1-c1ccccc1F
InChIInChI=1S/C30H32FN3O2/c1-2-3-15-34-25(19-32-30(34)26-11-7-8-12-27(26)31)22-33(20-23-9-5-4-6-10-23)21-24-13-14-28-29(18-24)36-17-16-35-28/h4-14,18-19H,2-3,15-17,20-22H2,1H3
InChIKeyDJBZGVWJUDWMMQ-UHFFFAOYSA-N
XLogP6.46
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
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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Frequently Asked Questions

What is the IUPAC name of N-[[3-butyl-2-(2-fluorophenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylmethanamine?
The IUPAC name of N-[[3-butyl-2-(2-fluorophenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylmethanamine (CID 10140948) is N-[[3-butyl-2-(2-fluorophenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylmethanamine.
What is the SMILES notation for N-[[3-butyl-2-(2-fluorophenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylmethanamine?
The canonical SMILES for N-[[3-butyl-2-(2-fluorophenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylmethanamine is CCCCn1c(CN(Cc2ccccc2)Cc2ccc3c(c2)OCCO3)cnc1-c1ccccc1F.
What is the InChIKey of N-[[3-butyl-2-(2-fluorophenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylmethanamine?
The InChIKey is DJBZGVWJUDWMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O2/c1-2-3-15-34-25(19-32-30(34)26-11-7-8-12-27(26)31)22-33(20-23-9-5-4-6-10-23)21-24-13-14-28-29(18-24)36-17-16-35-28/h4-14,18-19H,2-3,15-17,20-22H2,1H3.
What are the key properties of N-[[3-butyl-2-(2-fluorophenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylmethanamine?
N-[[3-butyl-2-(2-fluorophenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylmethanamine has a molecular weight of 485.60 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-butyl-2-(2-fluorophenyl)imidazol-4-yl]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-phenylmethanamine is sourced from PubChem (CID 10140948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).