N-[(2,6-difluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine

C25H30F2N2OS — CID 20692008

IUPACN-[(2,6-difluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine
SMILESCOCCN(C)Cc1c(-c2ccc(C)cc2)sc(N(C)Cc2c(F)cccc2F)c1C
InChIInChI=1S/C25H30F2N2OS/c1-17-9-11-19(12-10-17)24-20(15-28(3)13-14-30-5)18(2)25(31-24)29(4)16-21-22(26)7-6-8-23(21)27/h6-12H,13-16H2,1-5H3
InChIKeyKISICRPMUOUPOI-UHFFFAOYSA-N
MW444.59 g/mol
LogP6.02
Rot. Bonds9

About N-[(2,6-difluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine

N-[(2,6-difluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine (PubChem CID 20692008) has the molecular formula C25H30F2N2OS and a molecular weight of 444.59 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine
PubChem CID20692008
Molecular FormulaC25H30F2N2OS
Molecular Weight444.59 g/mol
Exact Mass444.20
IUPAC NameN-[(2,6-difluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine
SMILESCOCCN(C)Cc1c(-c2ccc(C)cc2)sc(N(C)Cc2c(F)cccc2F)c1C
InChIInChI=1S/C25H30F2N2OS/c1-17-9-11-19(12-10-17)24-20(15-28(3)13-14-30-5)18(2)25(31-24)29(4)16-21-22(26)7-6-8-23(21)27/h6-12H,13-16H2,1-5H3
InChIKeyKISICRPMUOUPOI-UHFFFAOYSA-N
XLogP6.02
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine (CID 20692008) is N-[(2,6-difluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine is COCCN(C)Cc1c(-c2ccc(C)cc2)sc(N(C)Cc2c(F)cccc2F)c1C.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine?
The InChIKey is KISICRPMUOUPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2OS/c1-17-9-11-19(12-10-17)24-20(15-28(3)13-14-30-5)18(2)25(31-24)29(4)16-21-22(26)7-6-8-23(21)27/h6-12H,13-16H2,1-5H3.
What are the key properties of N-[(2,6-difluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine?
N-[(2,6-difluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine has a molecular weight of 444.59 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-N,3-dimethyl-5-(4-methylphenyl)thiophen-2-amine is sourced from PubChem (CID 20692008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).