methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate

C22H29NO3 — CID 20544947

IUPACmethyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2ccccc2OCCCCN(C)C)cc1
InChIInChI=1S/C22H29NO3/c1-23(2)16-6-7-17-26-21-9-5-4-8-19(21)13-10-18-11-14-20(15-12-18)22(24)25-3/h4-5,8-9,11-12,14-15H,6-7,10,13,16-17H2,1-3H3
InChIKeyVFGPVZRHLGGFPI-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.98
Rot. Bonds10

About methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate

methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate (PubChem CID 20544947) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate
PubChem CID20544947
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Namemethyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2ccccc2OCCCCN(C)C)cc1
InChIInChI=1S/C22H29NO3/c1-23(2)16-6-7-17-26-21-9-5-4-8-19(21)13-10-18-11-14-20(15-12-18)22(24)25-3/h4-5,8-9,11-12,14-15H,6-7,10,13,16-17H2,1-3H3
InChIKeyVFGPVZRHLGGFPI-UHFFFAOYSA-N
XLogP3.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[2-(2-phenylethyl)phenoxy]butan-1-amine
CID 3055351
4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine
CID 3055328
methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate
CID 142049583
methyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate
CID 23546401
3-[2-[2-(2-ethoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 20545015
N,N-diethyl-8-[2-(2-phenylethyl)phenoxy]octan-1-amine
CID 20544982
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[4-(2-methoxyphenoxy)butoxy]benzoate
CID 16614189
methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate
CID 68782214
3-[2-[2-(dimethylamino)ethoxy]phenyl]propanoyl chloride
CID 39260422
2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 134285054
3-[2-(2-aminoethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 22683982

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate (CID 20544947) is methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate is COC(=O)c1ccc(CCc2ccccc2OCCCCN(C)C)cc1.
What is the InChIKey of methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate?
The InChIKey is VFGPVZRHLGGFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-23(2)16-6-7-17-26-21-9-5-4-8-19(21)13-10-18-11-14-20(15-12-18)22(24)25-3/h4-5,8-9,11-12,14-15H,6-7,10,13,16-17H2,1-3H3.
What are the key properties of methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate?
methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate has a molecular weight of 355.48 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate is sourced from PubChem (CID 20544947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).