sodium;3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide;methanesulfonate

C20H26N3NaO7S — CID 23709772

IUPACsodium;3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide;methanesulfonate
SMILESCOc1ccc(CCNC(=O)CNc2cccc(C(N)=O)c2)cc1OC.CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H23N3O4.CH4O3S.Na/c1-25-16-7-6-13(10-17(16)26-2)8-9-21-18(23)12-22-15-5-3-4-14(11-15)19(20)24;1-5(2,3)4;/h3-7,10-11,22H,8-9,12H2,1-2H3,(H2,20,24)(H,21,23);1H3,(H,2,3,4);/q;;+1/p-1
InChIKeyBODLQJYWGRHQEV-UHFFFAOYSA-M
MW475.50 g/mol
LogP-2.26
Rot. Bonds9

About sodium;3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide;methanesulfonate

sodium;3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide;methanesulfonate (PubChem CID 23709772) has the molecular formula C20H26N3NaO7S and a molecular weight of 475.50 g/mol. Its IUPAC name is sodium;3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide;methanesulfonate.

Molecular Properties

Compound Namesodium;3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide;methanesulfonate
PubChem CID23709772
Molecular FormulaC20H26N3NaO7S
Molecular Weight475.50 g/mol
Exact Mass475.14
IUPAC Namesodium;3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide;methanesulfonate
SMILESCOc1ccc(CCNC(=O)CNc2cccc(C(N)=O)c2)cc1OC.CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H23N3O4.CH4O3S.Na/c1-25-16-7-6-13(10-17(16)26-2)8-9-21-18(23)12-22-15-5-3-4-14(11-15)19(20)24;1-5(2,3)4;/h3-7,10-11,22H,8-9,12H2,1-2H3,(H2,20,24)(H,21,23);1H3,(H,2,3,4);/q;;+1/p-1
InChIKeyBODLQJYWGRHQEV-UHFFFAOYSA-M
XLogP-2.26
TPSA159.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 5-2.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(morpholine-4-carbonyl)anilino]acetamide
CID 10365210
3-(3-acetylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 109027780
2-(4-bromoanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 40684742
3-bromo-N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]benzamide
CID 26775759
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)acetamide
CID 78793009
2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]acetamide
CID 60848971
2-(3-methoxyanilino)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 109001073
2-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]-4-methoxybenzamide
CID 10385537
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(prop-2-ynylamino)acetamide
CID 78908694
2-(3-acetamidoanilino)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 109003188
2-(2,6-dimethoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2494853

Frequently Asked Questions

What is the IUPAC name of sodium;3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide;methanesulfonate?
The IUPAC name of sodium;3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide;methanesulfonate (CID 23709772) is sodium;3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide;methanesulfonate.
What is the SMILES notation for sodium;3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide;methanesulfonate?
The canonical SMILES for sodium;3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide;methanesulfonate is COc1ccc(CCNC(=O)CNc2cccc(C(N)=O)c2)cc1OC.CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium;3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide;methanesulfonate?
The InChIKey is BODLQJYWGRHQEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N3O4.CH4O3S.Na/c1-25-16-7-6-13(10-17(16)26-2)8-9-21-18(23)12-22-15-5-3-4-14(11-15)19(20)24;1-5(2,3)4;/h3-7,10-11,22H,8-9,12H2,1-2H3,(H2,20,24)(H,21,23);1H3,(H,2,3,4);/q;;+1/p-1.
What are the key properties of sodium;3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide;methanesulfonate?
sodium;3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide;methanesulfonate has a molecular weight of 475.50 g/mol, XLogP of -2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide;methanesulfonate is sourced from PubChem (CID 23709772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).