5-methoxy-N,2-dimethyl-4-[(E)-2-methyl-3-[1-(4-methylphenyl)ethenylsulfanyl]prop-2-enyl]aniline

C22H27NOS — CID 144794902

IUPAC5-methoxy-N,2-dimethyl-4-[(E)-2-methyl-3-[1-(4-methylphenyl)ethenylsulfanyl]prop-2-enyl]aniline
SMILESC=C(S/C=C(\C)Cc1cc(C)c(NC)cc1OC)c1ccc(C)cc1
InChIInChI=1S/C22H27NOS/c1-15-7-9-19(10-8-15)18(4)25-14-16(2)11-20-12-17(3)21(23-5)13-22(20)24-6/h7-10,12-14,23H,4,11H2,1-3,5-6H3/b16-14+
InChIKeyMEROHMVCVIXKCO-JQIJEIRASA-N
MW353.53 g/mol
LogP6.20
Rot. Bonds7

About 5-methoxy-N,2-dimethyl-4-[(E)-2-methyl-3-[1-(4-methylphenyl)ethenylsulfanyl]prop-2-enyl]aniline

5-methoxy-N,2-dimethyl-4-[(E)-2-methyl-3-[1-(4-methylphenyl)ethenylsulfanyl]prop-2-enyl]aniline (PubChem CID 144794902) has the molecular formula C22H27NOS and a molecular weight of 353.53 g/mol. Its IUPAC name is 5-methoxy-N,2-dimethyl-4-[(E)-2-methyl-3-[1-(4-methylphenyl)ethenylsulfanyl]prop-2-enyl]aniline.

Molecular Properties

Compound Name5-methoxy-N,2-dimethyl-4-[(E)-2-methyl-3-[1-(4-methylphenyl)ethenylsulfanyl]prop-2-enyl]aniline
PubChem CID144794902
Molecular FormulaC22H27NOS
Molecular Weight353.53 g/mol
Exact Mass353.18
IUPAC Name5-methoxy-N,2-dimethyl-4-[(E)-2-methyl-3-[1-(4-methylphenyl)ethenylsulfanyl]prop-2-enyl]aniline
SMILESC=C(S/C=C(\C)Cc1cc(C)c(NC)cc1OC)c1ccc(C)cc1
InChIInChI=1S/C22H27NOS/c1-15-7-9-19(10-8-15)18(4)25-14-16(2)11-20-12-17(3)21(23-5)13-22(20)24-6/h7-10,12-14,23H,4,11H2,1-3,5-6H3/b16-14+
InChIKeyMEROHMVCVIXKCO-JQIJEIRASA-N
XLogP6.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.53
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(2-methoxy-4-methylphenyl)-1-(4-methylphenyl)ethanone
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1-(3-methoxy-4-methylphenyl)-N-methylethenamine
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4-[(2-methoxy-4,5-dimethylphenyl)methyl]-N-methylaniline
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(1Z)-1-[3-methoxy-4-(methylamino)phenyl]buta-1,3-dien-1-ol
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3-methoxy-N-(4-methylphenyl)-4-prop-2-enoxybenzamide
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(E)-3-(3,5-dimethoxyphenyl)-3-[3-methyl-4-(methylamino)phenyl]prop-2-enenitrile;propane
CID 143198999

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N,2-dimethyl-4-[(E)-2-methyl-3-[1-(4-methylphenyl)ethenylsulfanyl]prop-2-enyl]aniline?
The IUPAC name of 5-methoxy-N,2-dimethyl-4-[(E)-2-methyl-3-[1-(4-methylphenyl)ethenylsulfanyl]prop-2-enyl]aniline (CID 144794902) is 5-methoxy-N,2-dimethyl-4-[(E)-2-methyl-3-[1-(4-methylphenyl)ethenylsulfanyl]prop-2-enyl]aniline.
What is the SMILES notation for 5-methoxy-N,2-dimethyl-4-[(E)-2-methyl-3-[1-(4-methylphenyl)ethenylsulfanyl]prop-2-enyl]aniline?
The canonical SMILES for 5-methoxy-N,2-dimethyl-4-[(E)-2-methyl-3-[1-(4-methylphenyl)ethenylsulfanyl]prop-2-enyl]aniline is C=C(S/C=C(\C)Cc1cc(C)c(NC)cc1OC)c1ccc(C)cc1.
What is the InChIKey of 5-methoxy-N,2-dimethyl-4-[(E)-2-methyl-3-[1-(4-methylphenyl)ethenylsulfanyl]prop-2-enyl]aniline?
The InChIKey is MEROHMVCVIXKCO-JQIJEIRASA-N. The full InChI is InChI=1S/C22H27NOS/c1-15-7-9-19(10-8-15)18(4)25-14-16(2)11-20-12-17(3)21(23-5)13-22(20)24-6/h7-10,12-14,23H,4,11H2,1-3,5-6H3/b16-14+.
What are the key properties of 5-methoxy-N,2-dimethyl-4-[(E)-2-methyl-3-[1-(4-methylphenyl)ethenylsulfanyl]prop-2-enyl]aniline?
5-methoxy-N,2-dimethyl-4-[(E)-2-methyl-3-[1-(4-methylphenyl)ethenylsulfanyl]prop-2-enyl]aniline has a molecular weight of 353.53 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N,2-dimethyl-4-[(E)-2-methyl-3-[1-(4-methylphenyl)ethenylsulfanyl]prop-2-enyl]aniline is sourced from PubChem (CID 144794902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).