4-methoxy-N-[2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylethyl]aniline

C27H27NO2S — CID 102309825

IUPAC4-methoxy-N-[2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylethyl]aniline
SMILESCOc1ccc(NCC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(C)s2)cc1
InChIInChI=1S/C27H27NO2S/c1-20-9-18-26(31-20)27(21-7-5-4-6-8-21,22-10-14-24(29-2)15-11-22)19-28-23-12-16-25(30-3)17-13-23/h4-18,28H,19H2,1-3H3
InChIKeyBLIKMOHWEAKPOR-UHFFFAOYSA-N
MW429.59 g/mol
LogP6.52
Rot. Bonds8

About 4-methoxy-N-[2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylethyl]aniline

4-methoxy-N-[2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylethyl]aniline (PubChem CID 102309825) has the molecular formula C27H27NO2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 4-methoxy-N-[2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylethyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylethyl]aniline
PubChem CID102309825
Molecular FormulaC27H27NO2S
Molecular Weight429.59 g/mol
Exact Mass429.18
IUPAC Name4-methoxy-N-[2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylethyl]aniline
SMILESCOc1ccc(NCC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(C)s2)cc1
InChIInChI=1S/C27H27NO2S/c1-20-9-18-26(31-20)27(21-7-5-4-6-8-21,22-10-14-24(29-2)15-11-22)19-28-23-12-16-25(30-3)17-13-23/h4-18,28H,19H2,1-3H3
InChIKeyBLIKMOHWEAKPOR-UHFFFAOYSA-N
XLogP6.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylethyl]aniline?
The IUPAC name of 4-methoxy-N-[2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylethyl]aniline (CID 102309825) is 4-methoxy-N-[2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylethyl]aniline.
What is the SMILES notation for 4-methoxy-N-[2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylethyl]aniline?
The canonical SMILES for 4-methoxy-N-[2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylethyl]aniline is COc1ccc(NCC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(C)s2)cc1.
What is the InChIKey of 4-methoxy-N-[2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylethyl]aniline?
The InChIKey is BLIKMOHWEAKPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2S/c1-20-9-18-26(31-20)27(21-7-5-4-6-8-21,22-10-14-24(29-2)15-11-22)19-28-23-12-16-25(30-3)17-13-23/h4-18,28H,19H2,1-3H3.
What are the key properties of 4-methoxy-N-[2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylethyl]aniline?
4-methoxy-N-[2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylethyl]aniline has a molecular weight of 429.59 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylethyl]aniline is sourced from PubChem (CID 102309825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).