2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-(2-methoxyethoxy)benzoic acid

C25H35N3O5 — CID 23107861

IUPAC2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-(2-methoxyethoxy)benzoic acid
SMILESCCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(OCCOC)cc2C(=O)O)c1
InChIInChI=1S/C25H35N3O5/c1-5-28(6-2)13-12-27(3)18-19-8-7-9-20(16-19)24(29)26-23-11-10-21(33-15-14-32-4)17-22(23)25(30)31/h7-11,16-17H,5-6,12-15,18H2,1-4H3,(H,26,29)(H,30,31)
InChIKeyMYMBWUAVKQZWEZ-UHFFFAOYSA-N
MW457.57 g/mol
LogP3.44
Rot. Bonds14

About 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-(2-methoxyethoxy)benzoic acid

2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-(2-methoxyethoxy)benzoic acid (PubChem CID 23107861) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-(2-methoxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-(2-methoxyethoxy)benzoic acid
PubChem CID23107861
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Name2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-(2-methoxyethoxy)benzoic acid
SMILESCCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(OCCOC)cc2C(=O)O)c1
InChIInChI=1S/C25H35N3O5/c1-5-28(6-2)13-12-27(3)18-19-8-7-9-20(16-19)24(29)26-23-11-10-21(33-15-14-32-4)17-22(23)25(30)31/h7-11,16-17H,5-6,12-15,18H2,1-4H3,(H,26,29)(H,30,31)
InChIKeyMYMBWUAVKQZWEZ-UHFFFAOYSA-N
XLogP3.44
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-(2-methoxyethoxy)benzoic acid?
The IUPAC name of 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-(2-methoxyethoxy)benzoic acid (CID 23107861) is 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-(2-methoxyethoxy)benzoic acid.
What is the SMILES notation for 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-(2-methoxyethoxy)benzoic acid?
The canonical SMILES for 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-(2-methoxyethoxy)benzoic acid is CCN(CC)CCN(C)Cc1cccc(C(=O)Nc2ccc(OCCOC)cc2C(=O)O)c1.
What is the InChIKey of 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-(2-methoxyethoxy)benzoic acid?
The InChIKey is MYMBWUAVKQZWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-5-28(6-2)13-12-27(3)18-19-8-7-9-20(16-19)24(29)26-23-11-10-21(33-15-14-32-4)17-22(23)25(30)31/h7-11,16-17H,5-6,12-15,18H2,1-4H3,(H,26,29)(H,30,31).
What are the key properties of 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-(2-methoxyethoxy)benzoic acid?
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-(2-methoxyethoxy)benzoic acid has a molecular weight of 457.57 g/mol, XLogP of 3.44, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-(2-methoxyethoxy)benzoic acid is sourced from PubChem (CID 23107861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).