4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile

C20H18N2OS — CID 51110960

IUPAC4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile
SMILESCOc1ccc(N(Cc2ccc(C#N)cc2)Cc2cccs2)cc1
InChIInChI=1S/C20H18N2OS/c1-23-19-10-8-18(9-11-19)22(15-20-3-2-12-24-20)14-17-6-4-16(13-21)5-7-17/h2-12H,14-15H2,1H3
InChIKeyXLGVBFZVGPAGQF-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.84
Rot. Bonds6

About 4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile

4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile (PubChem CID 51110960) has the molecular formula C20H18N2OS and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile
PubChem CID51110960
Molecular FormulaC20H18N2OS
Molecular Weight334.44 g/mol
Exact Mass334.11
IUPAC Name4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile
SMILESCOc1ccc(N(Cc2ccc(C#N)cc2)Cc2cccs2)cc1
InChIInChI=1S/C20H18N2OS/c1-23-19-10-8-18(9-11-19)22(15-20-3-2-12-24-20)14-17-6-4-16(13-21)5-7-17/h2-12H,14-15H2,1H3
InChIKeyXLGVBFZVGPAGQF-UHFFFAOYSA-N
XLogP4.84
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-cyano-N-(thiophen-2-ylmethyl)anilino]methyl]phenyl] sulfamate
CID 23508472
2-(4-cyanophenoxy)-N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide
CID 9012728
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
CID 61451334
3-cyano-N-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9301891
4-methoxy(13C)benzonitrile
CID 175991125
N-ethyl-2-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)ethanamine
CID 78825986
1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 54559267
3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 82797609
N-[(4-cyanophenyl)methyl]-N-propyl-3-thiophen-2-ylpropanamide
CID 52573104
2-(4-cyanophenoxy)-N-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 51158213
1-[(4-cyanophenyl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)urea
CID 47172039

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile?
The IUPAC name of 4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile (CID 51110960) is 4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile?
The canonical SMILES for 4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile is COc1ccc(N(Cc2ccc(C#N)cc2)Cc2cccs2)cc1.
What is the InChIKey of 4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile?
The InChIKey is XLGVBFZVGPAGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2OS/c1-23-19-10-8-18(9-11-19)22(15-20-3-2-12-24-20)14-17-6-4-16(13-21)5-7-17/h2-12H,14-15H2,1H3.
What are the key properties of 4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile?
4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile has a molecular weight of 334.44 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile is sourced from PubChem (CID 51110960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).