ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-N-(2-ethoxy-2-oxoethyl)-5-formyl-4-phenylmethoxyanilino]acetate

C30H38N2O10 — CID 11599598

IUPACethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-N-(2-ethoxy-2-oxoethyl)-5-formyl-4-phenylmethoxyanilino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)c1cc(C=O)c(OCc2ccccc2)cc1N(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C30H38N2O10/c1-5-38-27(34)16-31(17-28(35)39-6-2)24-14-23(20-33)26(42-21-22-12-10-9-11-13-22)15-25(24)32(18-29(36)40-7-3)19-30(37)41-8-4/h9-15,20H,5-8,16-19,21H2,1-4H3
InChIKeyBMISQSADUUXURS-UHFFFAOYSA-N
MW586.64 g/mol
LogP2.94
Rot. Bonds18

About ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-N-(2-ethoxy-2-oxoethyl)-5-formyl-4-phenylmethoxyanilino]acetate

ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-N-(2-ethoxy-2-oxoethyl)-5-formyl-4-phenylmethoxyanilino]acetate (PubChem CID 11599598) has the molecular formula C30H38N2O10 and a molecular weight of 586.64 g/mol. Its IUPAC name is ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-N-(2-ethoxy-2-oxoethyl)-5-formyl-4-phenylmethoxyanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-N-(2-ethoxy-2-oxoethyl)-5-formyl-4-phenylmethoxyanilino]acetate
PubChem CID11599598
Molecular FormulaC30H38N2O10
Molecular Weight586.64 g/mol
Exact Mass586.25
IUPAC Nameethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-N-(2-ethoxy-2-oxoethyl)-5-formyl-4-phenylmethoxyanilino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)c1cc(C=O)c(OCc2ccccc2)cc1N(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C30H38N2O10/c1-5-38-27(34)16-31(17-28(35)39-6-2)24-14-23(20-33)26(42-21-22-12-10-9-11-13-22)15-25(24)32(18-29(36)40-7-3)19-30(37)41-8-4/h9-15,20H,5-8,16-19,21H2,1-4H3
InChIKeyBMISQSADUUXURS-UHFFFAOYSA-N
XLogP2.94
TPSA137.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.64
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-N-(2-ethoxy-2-oxoethyl)-5-formyl-4-phenylmethoxyanilino]acetate with MolForge

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Related Compounds

5-methyl-2-phenylmethoxybenzaldehyde
CID 1247883
4,5-difluoro-2-phenylmethoxybenzaldehyde
CID 129164784
ethane;5-methyl-2-phenylmethoxybenzaldehyde
CID 142857349
2-methoxy-4-methyl-5-phenylmethoxybenzaldehyde
CID 71394668
ethyl 2-[2-oxopropyl(phenylmethoxy)amino]acetate
CID 174328057
ethyl 4-[(2-formylphenoxy)methyl]benzoate
CID 87464157
ethyl 2-[(3-chloro-4-phenylmethoxybenzenecarbothioyl)-methylamino]acetate
CID 110188810
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
2-chloro-5-ethoxy-4-phenylmethoxybenzaldehyde
CID 890667
ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate
CID 20814225
2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde
CID 173269771
(Z)-2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 22708434

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-N-(2-ethoxy-2-oxoethyl)-5-formyl-4-phenylmethoxyanilino]acetate?
The IUPAC name of ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-N-(2-ethoxy-2-oxoethyl)-5-formyl-4-phenylmethoxyanilino]acetate (CID 11599598) is ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-N-(2-ethoxy-2-oxoethyl)-5-formyl-4-phenylmethoxyanilino]acetate.
What is the SMILES notation for ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-N-(2-ethoxy-2-oxoethyl)-5-formyl-4-phenylmethoxyanilino]acetate?
The canonical SMILES for ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-N-(2-ethoxy-2-oxoethyl)-5-formyl-4-phenylmethoxyanilino]acetate is CCOC(=O)CN(CC(=O)OCC)c1cc(C=O)c(OCc2ccccc2)cc1N(CC(=O)OCC)CC(=O)OCC.
What is the InChIKey of ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-N-(2-ethoxy-2-oxoethyl)-5-formyl-4-phenylmethoxyanilino]acetate?
The InChIKey is BMISQSADUUXURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O10/c1-5-38-27(34)16-31(17-28(35)39-6-2)24-14-23(20-33)26(42-21-22-12-10-9-11-13-22)15-25(24)32(18-29(36)40-7-3)19-30(37)41-8-4/h9-15,20H,5-8,16-19,21H2,1-4H3.
What are the key properties of ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-N-(2-ethoxy-2-oxoethyl)-5-formyl-4-phenylmethoxyanilino]acetate?
ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-N-(2-ethoxy-2-oxoethyl)-5-formyl-4-phenylmethoxyanilino]acetate has a molecular weight of 586.64 g/mol, XLogP of 2.94, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]-N-(2-ethoxy-2-oxoethyl)-5-formyl-4-phenylmethoxyanilino]acetate is sourced from PubChem (CID 11599598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).