2-[4-[(4-ethoxyphenyl)methylamino]-N-methylanilino]sulfanyloxyacetic acid

C18H22N2O4S — CID 146385262

IUPAC2-[4-[(4-ethoxyphenyl)methylamino]-N-methylanilino]sulfanyloxyacetic acid
SMILESCCOc1ccc(CNc2ccc(N(C)SOCC(=O)O)cc2)cc1
InChIInChI=1S/C18H22N2O4S/c1-3-23-17-10-4-14(5-11-17)12-19-15-6-8-16(9-7-15)20(2)25-24-13-18(21)22/h4-11,19H,3,12-13H2,1-2H3,(H,21,22)
InChIKeyBFEIEEBNZAXJBZ-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.80
Rot. Bonds10

About 2-[4-[(4-ethoxyphenyl)methylamino]-N-methylanilino]sulfanyloxyacetic acid

2-[4-[(4-ethoxyphenyl)methylamino]-N-methylanilino]sulfanyloxyacetic acid (PubChem CID 146385262) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-[4-[(4-ethoxyphenyl)methylamino]-N-methylanilino]sulfanyloxyacetic acid.

Molecular Properties

Compound Name2-[4-[(4-ethoxyphenyl)methylamino]-N-methylanilino]sulfanyloxyacetic acid
PubChem CID146385262
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-[4-[(4-ethoxyphenyl)methylamino]-N-methylanilino]sulfanyloxyacetic acid
SMILESCCOc1ccc(CNc2ccc(N(C)SOCC(=O)O)cc2)cc1
InChIInChI=1S/C18H22N2O4S/c1-3-23-17-10-4-14(5-11-17)12-19-15-6-8-16(9-7-15)20(2)25-24-13-18(21)22/h4-11,19H,3,12-13H2,1-2H3,(H,21,22)
InChIKeyBFEIEEBNZAXJBZ-UHFFFAOYSA-N
XLogP3.80
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-ethoxyanilino)methyl]-N-methyl-N-phenylbenzamide
CID 122195977
4-[(4-ethoxyanilino)methyl]phenol
CID 3271066
1-[4-[(4-ethoxyanilino)methyl]phenyl]ethanone;sulfuryl dichloride
CID 175521393
3-(4-ethoxy-N-methylanilino)-3-oxopropanoic acid
CID 115163301
4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline
CID 43229242
3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid
CID 115136553
2-[(4-ethoxyphenyl)methylamino]-2-methylpropanoic acid
CID 65263874
N,N'-bis[(4-ethoxyphenyl)methyl]oxamide
CID 125144939
3-[(4-ethoxyphenyl)methylamino]benzamide
CID 28650475
4-[(4-methoxyanilino)methyl]-N,N-dimethylaniline
CID 855075
2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 146858443
methyl 3-[(4-ethoxyphenyl)methylamino]benzoate
CID 43217515

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethoxyphenyl)methylamino]-N-methylanilino]sulfanyloxyacetic acid?
The IUPAC name of 2-[4-[(4-ethoxyphenyl)methylamino]-N-methylanilino]sulfanyloxyacetic acid (CID 146385262) is 2-[4-[(4-ethoxyphenyl)methylamino]-N-methylanilino]sulfanyloxyacetic acid.
What is the SMILES notation for 2-[4-[(4-ethoxyphenyl)methylamino]-N-methylanilino]sulfanyloxyacetic acid?
The canonical SMILES for 2-[4-[(4-ethoxyphenyl)methylamino]-N-methylanilino]sulfanyloxyacetic acid is CCOc1ccc(CNc2ccc(N(C)SOCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-ethoxyphenyl)methylamino]-N-methylanilino]sulfanyloxyacetic acid?
The InChIKey is BFEIEEBNZAXJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-3-23-17-10-4-14(5-11-17)12-19-15-6-8-16(9-7-15)20(2)25-24-13-18(21)22/h4-11,19H,3,12-13H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-[(4-ethoxyphenyl)methylamino]-N-methylanilino]sulfanyloxyacetic acid?
2-[4-[(4-ethoxyphenyl)methylamino]-N-methylanilino]sulfanyloxyacetic acid has a molecular weight of 362.45 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethoxyphenyl)methylamino]-N-methylanilino]sulfanyloxyacetic acid is sourced from PubChem (CID 146385262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).