methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate

C30H43NO5 — CID 142049583

IUPACmethyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate
SMILESCCCCCCOc1ccccc1CCN(CCCCC(=O)OCC)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C30H43NO5/c1-4-6-7-12-23-36-28-14-9-8-13-26(28)20-22-31(21-11-10-15-29(32)35-5-2)24-25-16-18-27(19-17-25)30(33)34-3/h8-9,13-14,16-19H,4-7,10-12,15,20-24H2,1-3H3
InChIKeyHLFXIRFXBNZKQY-UHFFFAOYSA-N
MW497.68 g/mol
LogP6.21
Rot. Bonds18

About methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate

methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate (PubChem CID 142049583) has the molecular formula C30H43NO5 and a molecular weight of 497.68 g/mol. Its IUPAC name is methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate
PubChem CID142049583
Molecular FormulaC30H43NO5
Molecular Weight497.68 g/mol
Exact Mass497.31
IUPAC Namemethyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate
SMILESCCCCCCOc1ccccc1CCN(CCCCC(=O)OCC)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C30H43NO5/c1-4-6-7-12-23-36-28-14-9-8-13-26(28)20-22-31(21-11-10-15-29(32)35-5-2)24-25-16-18-27(19-17-25)30(33)34-3/h8-9,13-14,16-19H,4-7,10-12,15,20-24H2,1-3H3
InChIKeyHLFXIRFXBNZKQY-UHFFFAOYSA-N
XLogP6.21
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate
CID 23546392
methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate
CID 68782214
methyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate
CID 23546401
methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 142049590
methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate
CID 91547880
methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate
CID 20828025
methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate
CID 20544947
4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid
CID 23546291
2-[2-(2-nonylphenoxy)ethoxy]ethyl octadecanoate
CID 3023197
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
methyl 4-[2-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoate
CID 72531533
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
CID 62013375

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate (CID 142049583) is methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate is CCCCCCOc1ccccc1CCN(CCCCC(=O)OCC)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate?
The InChIKey is HLFXIRFXBNZKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO5/c1-4-6-7-12-23-36-28-14-9-8-13-26(28)20-22-31(21-11-10-15-29(32)35-5-2)24-25-16-18-27(19-17-25)30(33)34-3/h8-9,13-14,16-19H,4-7,10-12,15,20-24H2,1-3H3.
What are the key properties of methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate?
methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate has a molecular weight of 497.68 g/mol, XLogP of 6.21, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate is sourced from PubChem (CID 142049583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).