N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylbutan-1-amine

C28H37ClFN3O2 — CID 90857501

IUPACN-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESCCCCn1c(CN(CCC(C)C)Cc2ccc(OC)c(OC)c2Cl)cnc1-c1cccc(F)c1
InChIInChI=1S/C28H37ClFN3O2/c1-6-7-14-33-24(17-31-28(33)21-9-8-10-23(30)16-21)19-32(15-13-20(2)3)18-22-11-12-25(34-4)27(35-5)26(22)29/h8-12,16-17,20H,6-7,13-15,18-19H2,1-5H3
InChIKeyHYTHKBOWQCLAFK-UHFFFAOYSA-N
MW502.07 g/mol
LogP7.21
Rot. Bonds13

About N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylbutan-1-amine

N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylbutan-1-amine (PubChem CID 90857501) has the molecular formula C28H37ClFN3O2 and a molecular weight of 502.07 g/mol. Its IUPAC name is N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
PubChem CID90857501
Molecular FormulaC28H37ClFN3O2
Molecular Weight502.07 g/mol
Exact Mass501.26
IUPAC NameN-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESCCCCn1c(CN(CCC(C)C)Cc2ccc(OC)c(OC)c2Cl)cnc1-c1cccc(F)c1
InChIInChI=1S/C28H37ClFN3O2/c1-6-7-14-33-24(17-31-28(33)21-9-8-10-23(30)16-21)19-32(15-13-20(2)3)18-22-11-12-25(34-4)27(35-5)26(22)29/h8-12,16-17,20H,6-7,13-15,18-19H2,1-5H3
InChIKeyHYTHKBOWQCLAFK-UHFFFAOYSA-N
XLogP7.21
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.07
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-5-ethyl-2-(3-fluorophenyl)imidazole
CID 142148555
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-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-2-ethylbutan-1-amine
CID 69327239
N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(2-chlorophenyl)methyl]-2-phenylethanamine
CID 69326113
1-(1,3-benzodioxol-5-yl)-N-[[3-butyl-2-(4-fluorophenyl)imidazol-4-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine
CID 69326240
N-[(2,3-dimethylphenyl)methyl]-3-methyl-N-[[2-phenyl-3-(2-phenylethyl)imidazol-4-yl]methyl]butan-1-amine
CID 69333288
N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-naphthalen-1-yl-N-[(2,4,6-trichlorophenyl)methyl]methanamine
CID 69326080
4-[[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl-(cyclohexylmethyl)amino]methyl]-N-methylaniline
CID 69326440
N-benzyl-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-1-phenylmethanamine
CID 69301657
N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-N-[(3,4-dimethylphenyl)methyl]-2-phenylethanamine
CID 69325911
N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-N-[(2,4-dimethoxy-3-methylphenyl)methyl]butan-1-amine
CID 69327394
4-[[(3-butyl-2-phenylimidazol-4-yl)methyl-[[4-(hydroxymethyl)phenyl]methyl]amino]methyl]-3-chlorophenol
CID 69326229

Frequently Asked Questions

What is the IUPAC name of N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylbutan-1-amine (CID 90857501) is N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylbutan-1-amine is CCCCn1c(CN(CCC(C)C)Cc2ccc(OC)c(OC)c2Cl)cnc1-c1cccc(F)c1.
What is the InChIKey of N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is HYTHKBOWQCLAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClFN3O2/c1-6-7-14-33-24(17-31-28(33)21-9-8-10-23(30)16-21)19-32(15-13-20(2)3)18-22-11-12-25(34-4)27(35-5)26(22)29/h8-12,16-17,20H,6-7,13-15,18-19H2,1-5H3.
What are the key properties of N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylbutan-1-amine?
N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 502.07 g/mol, XLogP of 7.21, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-butyl-2-(3-fluorophenyl)imidazol-4-yl]methyl]-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 90857501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).