N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine

C33H34FN3O — CID 69327340

IUPACN-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine
SMILESCCCCn1c(CN(Cc2ccc(OC)c(F)c2)Cc2cccc3ccccc23)cnc1-c1ccccc1
InChIInChI=1S/C33H34FN3O/c1-3-4-19-37-29(21-35-33(37)27-12-6-5-7-13-27)24-36(22-25-17-18-32(38-2)31(34)20-25)23-28-15-10-14-26-11-8-9-16-30(26)28/h5-18,20-21H,3-4,19,22-24H2,1-2H3
InChIKeyNBYPNWBOCDTQLL-UHFFFAOYSA-N
MW507.65 g/mol
LogP7.85
Rot. Bonds11

About N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine

N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine (PubChem CID 69327340) has the molecular formula C33H34FN3O and a molecular weight of 507.65 g/mol. Its IUPAC name is N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine.

Molecular Properties

Compound NameN-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine
PubChem CID69327340
Molecular FormulaC33H34FN3O
Molecular Weight507.65 g/mol
Exact Mass507.27
IUPAC NameN-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine
SMILESCCCCn1c(CN(Cc2ccc(OC)c(F)c2)Cc2cccc3ccccc23)cnc1-c1ccccc1
InChIInChI=1S/C33H34FN3O/c1-3-4-19-37-29(21-35-33(37)27-12-6-5-7-13-27)24-36(22-25-17-18-32(38-2)31(34)20-25)23-28-15-10-14-26-11-8-9-16-30(26)28/h5-18,20-21H,3-4,19,22-24H2,1-2H3
InChIKeyNBYPNWBOCDTQLL-UHFFFAOYSA-N
XLogP7.85
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine?
The IUPAC name of N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine (CID 69327340) is N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine.
What is the SMILES notation for N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine?
The canonical SMILES for N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine is CCCCn1c(CN(Cc2ccc(OC)c(F)c2)Cc2cccc3ccccc23)cnc1-c1ccccc1.
What is the InChIKey of N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine?
The InChIKey is NBYPNWBOCDTQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O/c1-3-4-19-37-29(21-35-33(37)27-12-6-5-7-13-27)24-36(22-25-17-18-32(38-2)31(34)20-25)23-28-15-10-14-26-11-8-9-16-30(26)28/h5-18,20-21H,3-4,19,22-24H2,1-2H3.
What are the key properties of N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine?
N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine has a molecular weight of 507.65 g/mol, XLogP of 7.85, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)methanamine is sourced from PubChem (CID 69327340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).