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

C32H45NO5 — CID 23546392

IUPACmethyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate
SMILESCCOC(=O)CCCCN(CCc1ccccc1OCCC1CCCCC1)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C32H45NO5/c1-3-37-31(34)15-9-10-22-33(25-27-16-18-29(19-17-27)32(35)36-2)23-20-28-13-7-8-14-30(28)38-24-21-26-11-5-4-6-12-26/h7-8,13-14,16-19,26H,3-6,9-12,15,20-25H2,1-2H3
InChIKeyWRHPUKQDAUDXDC-UHFFFAOYSA-N
MW523.71 g/mol
LogP6.60
Rot. Bonds16

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

methyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate (PubChem CID 23546392) has the molecular formula C32H45NO5 and a molecular weight of 523.71 g/mol. Its IUPAC name is methyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate
PubChem CID23546392
Molecular FormulaC32H45NO5
Molecular Weight523.71 g/mol
Exact Mass523.33
IUPAC Namemethyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate
SMILESCCOC(=O)CCCCN(CCc1ccccc1OCCC1CCCCC1)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C32H45NO5/c1-3-37-31(34)15-9-10-22-33(25-27-16-18-29(19-17-27)32(35)36-2)23-20-28-13-7-8-14-30(28)38-24-21-26-11-5-4-6-12-26/h7-8,13-14,16-19,26H,3-6,9-12,15,20-25H2,1-2H3
InChIKeyWRHPUKQDAUDXDC-UHFFFAOYSA-N
XLogP6.60
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)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-[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 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate
CID 23546401
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-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate
CID 142049599
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-amino-3-(2-cyclopentylethoxy)benzoate
CID 114191521
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
CID 62013375
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate (CID 23546392) is methyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate is CCOC(=O)CCCCN(CCc1ccccc1OCCC1CCCCC1)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate?
The InChIKey is WRHPUKQDAUDXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO5/c1-3-37-31(34)15-9-10-22-33(25-27-16-18-29(19-17-27)32(35)36-2)23-20-28-13-7-8-14-30(28)38-24-21-26-11-5-4-6-12-26/h7-8,13-14,16-19,26H,3-6,9-12,15,20-25H2,1-2H3.
What are the key properties of methyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate?
methyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate has a molecular weight of 523.71 g/mol, XLogP of 6.60, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate is sourced from PubChem (CID 23546392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).