methyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate

C34H42N2O6 — CID 23546401

IUPACmethyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate
SMILESCCOC(=O)CNC(=O)CN(CCc1ccccc1OCCCCCc1ccccc1)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C34H42N2O6/c1-3-41-33(38)24-35-32(37)26-36(25-28-17-19-30(20-18-28)34(39)40-2)22-21-29-15-9-10-16-31(29)42-23-11-5-8-14-27-12-6-4-7-13-27/h4,6-7,9-10,12-13,15-20H,3,5,8,11,14,21-26H2,1-2H3,(H,35,37)
InChIKeyQLEATAPHTBMDRU-UHFFFAOYSA-N
MW574.72 g/mol
LogP4.99
Rot. Bonds18

About methyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate

methyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate (PubChem CID 23546401) has the molecular formula C34H42N2O6 and a molecular weight of 574.72 g/mol. Its IUPAC name is methyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate
PubChem CID23546401
Molecular FormulaC34H42N2O6
Molecular Weight574.72 g/mol
Exact Mass574.30
IUPAC Namemethyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate
SMILESCCOC(=O)CNC(=O)CN(CCc1ccccc1OCCCCCc1ccccc1)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C34H42N2O6/c1-3-41-33(38)24-35-32(37)26-36(25-28-17-19-30(20-18-28)34(39)40-2)22-21-29-15-9-10-16-31(29)42-23-11-5-8-14-27-12-6-4-7-13-27/h4,6-7,9-10,12-13,15-20H,3,5,8,11,14,21-26H2,1-2H3,(H,35,37)
InChIKeyQLEATAPHTBMDRU-UHFFFAOYSA-N
XLogP4.99
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.72
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate
CID 142049583
methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
CID 72531533
methyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate
CID 23546392
4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid
CID 23546291
methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate
CID 20544947
methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate
CID 68782214
methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 142049590
methyl 6-[[benzyl-(2-ethoxy-2-oxoethyl)amino]methyl]pyridine-3-carboxylate
CID 113330852
methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate
CID 20828025
2-[benzyl-[2-[4-(4-phenylbutoxy)phenyl]ethyl]amino]-N-methoxy-N-methylacetamide
CID 86605038
ethyl 2-[[2-[benzoyl(methyl)amino]acetyl]amino]acetate
CID 47257628
4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 72714827

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate (CID 23546401) is methyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate is CCOC(=O)CNC(=O)CN(CCc1ccccc1OCCCCCc1ccccc1)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate?
The InChIKey is QLEATAPHTBMDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O6/c1-3-41-33(38)24-35-32(37)26-36(25-28-17-19-30(20-18-28)34(39)40-2)22-21-29-15-9-10-16-31(29)42-23-11-5-8-14-27-12-6-4-7-13-27/h4,6-7,9-10,12-13,15-20H,3,5,8,11,14,21-26H2,1-2H3,(H,35,37).
What are the key properties of methyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate?
methyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate has a molecular weight of 574.72 g/mol, XLogP of 4.99, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate is sourced from PubChem (CID 23546401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).