methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate

C25H33NO5 — CID 91547880

IUPACmethyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate
SMILESCCOC(=O)CCCCN(Cc1ccc(C(=O)OC)cc1)CC(OC)c1ccccc1
InChIInChI=1S/C25H33NO5/c1-4-31-24(27)12-8-9-17-26(19-23(29-2)21-10-6-5-7-11-21)18-20-13-15-22(16-14-20)25(28)30-3/h5-7,10-11,13-16,23H,4,8-9,12,17-19H2,1-3H3
InChIKeyUDMDMXOUMQKSBQ-UHFFFAOYSA-N
MW427.54 g/mol
LogP4.40
Rot. Bonds13

About methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate

methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate (PubChem CID 91547880) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate
PubChem CID91547880
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Namemethyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate
SMILESCCOC(=O)CCCCN(Cc1ccc(C(=O)OC)cc1)CC(OC)c1ccccc1
InChIInChI=1S/C25H33NO5/c1-4-31-24(27)12-8-9-17-26(19-23(29-2)21-10-6-5-7-11-21)18-20-13-15-22(16-14-20)25(28)30-3/h5-7,10-11,13-16,23H,4,8-9,12,17-19H2,1-3H3
InChIKeyUDMDMXOUMQKSBQ-UHFFFAOYSA-N
XLogP4.40
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.40
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-methoxy-2-phenylethyl)amino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate
CID 140738394
methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 122500995
methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate
CID 142049583
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
CID 62013375
4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid
CID 144830109
methyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate
CID 23546392
methyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate
CID 152933256
methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate
CID 68782214
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382
2-[(4-methoxycarbonylphenyl)methyl-propylamino]acetic acid
CID 65064783
3-[ethyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65062900

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate (CID 91547880) is methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate is CCOC(=O)CCCCN(Cc1ccc(C(=O)OC)cc1)CC(OC)c1ccccc1.
What is the InChIKey of methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate?
The InChIKey is UDMDMXOUMQKSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-4-31-24(27)12-8-9-17-26(19-23(29-2)21-10-6-5-7-11-21)18-20-13-15-22(16-14-20)25(28)30-3/h5-7,10-11,13-16,23H,4,8-9,12,17-19H2,1-3H3.
What are the key properties of methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate?
methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate has a molecular weight of 427.54 g/mol, XLogP of 4.40, 13 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-methoxy-2-phenylethyl)amino]methyl]benzoate is sourced from PubChem (CID 91547880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).