ethyl 2-[4-(4-benzylphenoxy)butyl-methylamino]acetate

C22H29NO3 — CID 10937169

IUPACethyl 2-[4-(4-benzylphenoxy)butyl-methylamino]acetate
SMILESCCOC(=O)CN(C)CCCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H29NO3/c1-3-25-22(24)18-23(2)15-7-8-16-26-21-13-11-20(12-14-21)17-19-9-5-4-6-10-19/h4-6,9-14H,3,7-8,15-18H2,1-2H3
InChIKeyYRBQGSRURFLIFS-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.93
Rot. Bonds11

About ethyl 2-[4-(4-benzylphenoxy)butyl-methylamino]acetate

ethyl 2-[4-(4-benzylphenoxy)butyl-methylamino]acetate (PubChem CID 10937169) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is ethyl 2-[4-(4-benzylphenoxy)butyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-benzylphenoxy)butyl-methylamino]acetate
PubChem CID10937169
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Nameethyl 2-[4-(4-benzylphenoxy)butyl-methylamino]acetate
SMILESCCOC(=O)CN(C)CCCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H29NO3/c1-3-25-22(24)18-23(2)15-7-8-16-26-21-13-11-20(12-14-21)17-19-9-5-4-6-10-19/h4-6,9-14H,3,7-8,15-18H2,1-2H3
InChIKeyYRBQGSRURFLIFS-UHFFFAOYSA-N
XLogP3.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.93
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

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4-Hydroxytamoxifen
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Phenyltoloxamine
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CID 63062
Enclomiphene
CID 1548953
Zuclomiphene
CID 1548955
Tesmilifene
CID 108092
(E)-4-Hydroxytamoxifen
CID 5352135
Idoxifene
CID 3034011
Benproperine
CID 2326
Fomocaine
CID 71693

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-benzylphenoxy)butyl-methylamino]acetate?
The IUPAC name of ethyl 2-[4-(4-benzylphenoxy)butyl-methylamino]acetate (CID 10937169) is ethyl 2-[4-(4-benzylphenoxy)butyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[4-(4-benzylphenoxy)butyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[4-(4-benzylphenoxy)butyl-methylamino]acetate is CCOC(=O)CN(C)CCCCOc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[4-(4-benzylphenoxy)butyl-methylamino]acetate?
The InChIKey is YRBQGSRURFLIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-3-25-22(24)18-23(2)15-7-8-16-26-21-13-11-20(12-14-21)17-19-9-5-4-6-10-19/h4-6,9-14H,3,7-8,15-18H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-benzylphenoxy)butyl-methylamino]acetate?
ethyl 2-[4-(4-benzylphenoxy)butyl-methylamino]acetate has a molecular weight of 355.48 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-benzylphenoxy)butyl-methylamino]acetate is sourced from PubChem (CID 10937169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).