methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate

C34H43NO5 — CID 122500995

IUPACmethyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
SMILESCOC(=O)CCCCN(Cc1ccc(C(=O)OC)cc1)CC(OCc1cccc(C(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C34H43NO5/c1-34(2,3)30-15-11-12-27(22-30)25-40-31(28-13-7-6-8-14-28)24-35(21-10-9-16-32(36)38-4)23-26-17-19-29(20-18-26)33(37)39-5/h6-8,11-15,17-20,22,31H,9-10,16,21,23-25H2,1-5H3
InChIKeyKPHOIVFDLYEQJZ-UHFFFAOYSA-N
MW545.72 g/mol
LogP6.87
Rot. Bonds14

About methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate

methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate (PubChem CID 122500995) has the molecular formula C34H43NO5 and a molecular weight of 545.72 g/mol. Its IUPAC name is methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
PubChem CID122500995
Molecular FormulaC34H43NO5
Molecular Weight545.72 g/mol
Exact Mass545.31
IUPAC Namemethyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
SMILESCOC(=O)CCCCN(Cc1ccc(C(=O)OC)cc1)CC(OCc1cccc(C(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C34H43NO5/c1-34(2,3)30-15-11-12-27(22-30)25-40-31(28-13-7-6-8-14-28)24-35(21-10-9-16-32(36)38-4)23-26-17-19-29(20-18-26)33(37)39-5/h6-8,11-15,17-20,22,31H,9-10,16,21,23-25H2,1-5H3
InChIKeyKPHOIVFDLYEQJZ-UHFFFAOYSA-N
XLogP6.87
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 56.87
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-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate with MolForge

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Related Compounds

4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid
CID 122533513
methyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate
CID 122535095
methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate
CID 91547880
methyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate
CID 140738394
4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid
CID 144830150
4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid
CID 144830109
4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid
CID 140738392
4-[[5-hydroxypentyl-[2-phenyl-2-[(4-phenylmethoxyphenyl)methoxy]ethyl]amino]methyl]benzoic acid
CID 144830053
methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 142049590
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382
methyl 4-[[2-amino-1-(4-tert-butylphenyl)ethoxy]methyl]benzoate
CID 10545197
9-[benzyl(8-oxononyl)amino]nonan-2-one;methane;methyl 8-bromooctanoate;phenylmethanamine
CID 158083209

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate (CID 122500995) is methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate is COC(=O)CCCCN(Cc1ccc(C(=O)OC)cc1)CC(OCc1cccc(C(C)(C)C)c1)c1ccccc1.
What is the InChIKey of methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate?
The InChIKey is KPHOIVFDLYEQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO5/c1-34(2,3)30-15-11-12-27(22-30)25-40-31(28-13-7-6-8-14-28)24-35(21-10-9-16-32(36)38-4)23-26-17-19-29(20-18-26)33(37)39-5/h6-8,11-15,17-20,22,31H,9-10,16,21,23-25H2,1-5H3.
What are the key properties of methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate?
methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate has a molecular weight of 545.72 g/mol, XLogP of 6.87, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate is sourced from PubChem (CID 122500995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).