[N-methyl-4-[[methyl-(2-oxo-2-prop-2-enoxyethyl)amino]methyl]anilino] sulfite

C14H19N2O5S- — CID 174724971

IUPAC[N-methyl-4-[[methyl-(2-oxo-2-prop-2-enoxyethyl)amino]methyl]anilino] sulfite
SMILESC=CCOC(=O)CN(C)Cc1ccc(N(C)OS(=O)[O-])cc1
InChIInChI=1S/C14H20N2O5S/c1-4-9-20-14(17)11-15(2)10-12-5-7-13(8-6-12)16(3)21-22(18)19/h4-8H,1,9-11H2,2-3H3,(H,18,19)/p-1
InChIKeyCEZXCANLTJPKIP-UHFFFAOYSA-M
MW327.38 g/mol
LogP1.01
Rot. Bonds9

About [N-methyl-4-[[methyl-(2-oxo-2-prop-2-enoxyethyl)amino]methyl]anilino] sulfite

[N-methyl-4-[[methyl-(2-oxo-2-prop-2-enoxyethyl)amino]methyl]anilino] sulfite (PubChem CID 174724971) has the molecular formula C14H19N2O5S- and a molecular weight of 327.38 g/mol. Its IUPAC name is [N-methyl-4-[[methyl-(2-oxo-2-prop-2-enoxyethyl)amino]methyl]anilino] sulfite.

Molecular Properties

Compound Name[N-methyl-4-[[methyl-(2-oxo-2-prop-2-enoxyethyl)amino]methyl]anilino] sulfite
PubChem CID174724971
Molecular FormulaC14H19N2O5S-
Molecular Weight327.38 g/mol
Exact Mass327.10
IUPAC Name[N-methyl-4-[[methyl-(2-oxo-2-prop-2-enoxyethyl)amino]methyl]anilino] sulfite
SMILESC=CCOC(=O)CN(C)Cc1ccc(N(C)OS(=O)[O-])cc1
InChIInChI=1S/C14H20N2O5S/c1-4-9-20-14(17)11-15(2)10-12-5-7-13(8-6-12)16(3)21-22(18)19/h4-8H,1,9-11H2,2-3H3,(H,18,19)/p-1
InChIKeyCEZXCANLTJPKIP-UHFFFAOYSA-M
XLogP1.01
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-[(4-aminophenyl)methyl-methylamino]acetate
CID 129109362
ethyl N-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetyl]carbamate
CID 9167602
methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate
CID 55025135
methyl 2-[(4-tert-butylphenyl)methyl-methylamino]acetate
CID 60670466
ethyl 2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60690805
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-[(1R)-1-phenylethyl]acetamide
CID 9168111
dodecyl 2-[benzyl(methyl)amino]acetate
CID 101127570
3-(2-oxo-2-prop-2-enoxyethyl)benzenesulfinate
CID 174399286
prop-2-enyl 2-(4-aminophenyl)acetate
CID 91683020
prop-2-enyl 2-(4-hydroxyphenyl)acetate
CID 11275537
methyl 2-[(3,4-difluorophenyl)methyl-methylamino]acetate
CID 78912327
methyl 2-[(3,4-dichlorophenyl)methyl-methylamino]acetate
CID 60670410

Frequently Asked Questions

What is the IUPAC name of [N-methyl-4-[[methyl-(2-oxo-2-prop-2-enoxyethyl)amino]methyl]anilino] sulfite?
The IUPAC name of [N-methyl-4-[[methyl-(2-oxo-2-prop-2-enoxyethyl)amino]methyl]anilino] sulfite (CID 174724971) is [N-methyl-4-[[methyl-(2-oxo-2-prop-2-enoxyethyl)amino]methyl]anilino] sulfite.
What is the SMILES notation for [N-methyl-4-[[methyl-(2-oxo-2-prop-2-enoxyethyl)amino]methyl]anilino] sulfite?
The canonical SMILES for [N-methyl-4-[[methyl-(2-oxo-2-prop-2-enoxyethyl)amino]methyl]anilino] sulfite is C=CCOC(=O)CN(C)Cc1ccc(N(C)OS(=O)[O-])cc1.
What is the InChIKey of [N-methyl-4-[[methyl-(2-oxo-2-prop-2-enoxyethyl)amino]methyl]anilino] sulfite?
The InChIKey is CEZXCANLTJPKIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20N2O5S/c1-4-9-20-14(17)11-15(2)10-12-5-7-13(8-6-12)16(3)21-22(18)19/h4-8H,1,9-11H2,2-3H3,(H,18,19)/p-1.
What are the key properties of [N-methyl-4-[[methyl-(2-oxo-2-prop-2-enoxyethyl)amino]methyl]anilino] sulfite?
[N-methyl-4-[[methyl-(2-oxo-2-prop-2-enoxyethyl)amino]methyl]anilino] sulfite has a molecular weight of 327.38 g/mol, XLogP of 1.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-methyl-4-[[methyl-(2-oxo-2-prop-2-enoxyethyl)amino]methyl]anilino] sulfite is sourced from PubChem (CID 174724971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).