4-[[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-N-methylaniline

C29H39FN4 — CID 69326440

IUPAC4-[[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-N-methylaniline
SMILESCCCCn1c(CN(Cc2ccc(NC)cc2)CC2CCCCC2)cnc1-c1cccc(F)c1
InChIInChI=1S/C29H39FN4/c1-3-4-17-34-28(19-32-29(34)25-11-8-12-26(30)18-25)22-33(20-23-9-6-5-7-10-23)21-24-13-15-27(31-2)16-14-24/h8,11-16,18-19,23,31H,3-7,9-10,17,20-22H2,1-2H3
InChIKeyIHXWOEUSOUNBPV-UHFFFAOYSA-N
MW462.66 g/mol
LogP7.11
Rot. Bonds11

About 4-[[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-N-methylaniline

4-[[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-N-methylaniline (PubChem CID 69326440) has the molecular formula C29H39FN4 and a molecular weight of 462.66 g/mol. Its IUPAC name is 4-[[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-N-methylaniline.

Molecular Properties

Compound Name4-[[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-N-methylaniline
PubChem CID69326440
Molecular FormulaC29H39FN4
Molecular Weight462.66 g/mol
Exact Mass462.32
IUPAC Name4-[[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-N-methylaniline
SMILESCCCCn1c(CN(Cc2ccc(NC)cc2)CC2CCCCC2)cnc1-c1cccc(F)c1
InChIInChI=1S/C29H39FN4/c1-3-4-17-34-28(19-32-29(34)25-11-8-12-26(30)18-25)22-33(20-23-9-6-5-7-10-23)21-24-13-15-27(31-2)16-14-24/h8,11-16,18-19,23,31H,3-7,9-10,17,20-22H2,1-2H3
InChIKeyIHXWOEUSOUNBPV-UHFFFAOYSA-N
XLogP7.11
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-N-methylaniline?
The IUPAC name of 4-[[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-N-methylaniline (CID 69326440) is 4-[[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-N-methylaniline.
What is the SMILES notation for 4-[[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-N-methylaniline?
The canonical SMILES for 4-[[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-N-methylaniline is CCCCn1c(CN(Cc2ccc(NC)cc2)CC2CCCCC2)cnc1-c1cccc(F)c1.
What is the InChIKey of 4-[[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-N-methylaniline?
The InChIKey is IHXWOEUSOUNBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN4/c1-3-4-17-34-28(19-32-29(34)25-11-8-12-26(30)18-25)22-33(20-23-9-6-5-7-10-23)21-24-13-15-27(31-2)16-14-24/h8,11-16,18-19,23,31H,3-7,9-10,17,20-22H2,1-2H3.
What are the key properties of 4-[[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-N-methylaniline?
4-[[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-N-methylaniline has a molecular weight of 462.66 g/mol, XLogP of 7.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-N-methylaniline is sourced from PubChem (CID 69326440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).