2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid

C30H39N3O9 — CID 142997843

IUPAC2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid
SMILESCc1ccccc1C(=O)N(C)CCOCCN(CCOCCN(C=O)C(=O)c1ccccc1C)C(=O)COCC(=O)O
InChIInChI=1S/C30H39N3O9/c1-23-8-4-6-10-25(23)29(38)31(3)12-16-40-17-13-32(27(35)20-42-21-28(36)37)14-18-41-19-15-33(22-34)30(39)26-11-7-5-9-24(26)2/h4-11,22H,12-21H2,1-3H3,(H,36,37)
InChIKeyNYCUVAZAXYDQIV-UHFFFAOYSA-N
MW585.65 g/mol
LogP1.64
Rot. Bonds19

About 2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid

2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid (PubChem CID 142997843) has the molecular formula C30H39N3O9 and a molecular weight of 585.65 g/mol. Its IUPAC name is 2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid
PubChem CID142997843
Molecular FormulaC30H39N3O9
Molecular Weight585.65 g/mol
Exact Mass585.27
IUPAC Name2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid
SMILESCc1ccccc1C(=O)N(C)CCOCCN(CCOCCN(C=O)C(=O)c1ccccc1C)C(=O)COCC(=O)O
InChIInChI=1S/C30H39N3O9/c1-23-8-4-6-10-25(23)29(38)31(3)12-16-40-17-13-32(27(35)20-42-21-28(36)37)14-18-41-19-15-33(22-34)30(39)26-11-7-5-9-24(26)2/h4-11,22H,12-21H2,1-3H3,(H,36,37)
InChIKeyNYCUVAZAXYDQIV-UHFFFAOYSA-N
XLogP1.64
TPSA142.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.65
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethoxyethyl)-2-iodo-N,3-dimethylbenzamide
CID 103896465
N-formyl-2-methyl-N-pentylbenzamide
CID 142115251
2-[2-ethoxyethyl(methyl)carbamoyl]benzoic acid
CID 81059788
2-[2-(2-hydroxyethoxy)ethyl-methylcarbamoyl]benzoic acid
CID 114243031
N,2-dimethyl-N-propylbenzamide;ethane
CID 142246396
2-formyl-N-[2-[2-(2-iodophosphanyloxyethoxy)ethoxy]ethyl]-N-methylbenzamide
CID 142462979
ethyl 2-[methyl-(2-methylbenzoyl)amino]acetate
CID 54785112
N-(2-ethoxyethyl)-N-methylbenzamide
CID 81074695
S-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate
CID 143191201
2-[2-methoxyethyl(methyl)carbamoyl]benzoic acid
CID 61041287
N-[4-(4-tert-butylphenyl)-4-hydroxybutyl]-N-formyl-2-methylbenzamide
CID 166998810
4-[(2-iodo-3-methylbenzoyl)-methylamino]butanoic acid
CID 103790174

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid (CID 142997843) is 2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid is Cc1ccccc1C(=O)N(C)CCOCCN(CCOCCN(C=O)C(=O)c1ccccc1C)C(=O)COCC(=O)O.
What is the InChIKey of 2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is NYCUVAZAXYDQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O9/c1-23-8-4-6-10-25(23)29(38)31(3)12-16-40-17-13-32(27(35)20-42-21-28(36)37)14-18-41-19-15-33(22-34)30(39)26-11-7-5-9-24(26)2/h4-11,22H,12-21H2,1-3H3,(H,36,37).
What are the key properties of 2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid?
2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 585.65 g/mol, XLogP of 1.64, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 142997843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).