ethyl 2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-pentylamino]acetate

C23H30FNO3 — CID 58075711

IUPACethyl 2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-pentylamino]acetate
SMILESCCCCCN(Cc1ccc(OC)cc1)C(C(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C23H30FNO3/c1-4-6-7-16-25(17-18-8-14-21(27-3)15-9-18)22(23(26)28-5-2)19-10-12-20(24)13-11-19/h8-15,22H,4-7,16-17H2,1-3H3
InChIKeyVATNZINEBYRXEB-UHFFFAOYSA-N
MW387.50 g/mol
LogP5.13
Rot. Bonds11

About ethyl 2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-pentylamino]acetate

ethyl 2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-pentylamino]acetate (PubChem CID 58075711) has the molecular formula C23H30FNO3 and a molecular weight of 387.50 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-pentylamino]acetate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-pentylamino]acetate
PubChem CID58075711
Molecular FormulaC23H30FNO3
Molecular Weight387.50 g/mol
Exact Mass387.22
IUPAC Nameethyl 2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-pentylamino]acetate
SMILESCCCCCN(Cc1ccc(OC)cc1)C(C(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C23H30FNO3/c1-4-6-7-16-25(17-18-8-14-21(27-3)15-9-18)22(23(26)28-5-2)19-10-12-20(24)13-11-19/h8-15,22H,4-7,16-17H2,1-3H3
InChIKeyVATNZINEBYRXEB-UHFFFAOYSA-N
XLogP5.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 55.13
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

ethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118271747
methyl 2-(dibutylamino)-2-(4-methoxyphenyl)acetate
CID 169443554
N-[(4-fluorophenyl)methyl]-4-methoxy-N-octylaniline
CID 138518679
N-[(4-fluorophenyl)methyl]-N-hexyl-4-methoxyaniline
CID 154621350
N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 132705518
N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]butanamide
CID 132707947
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118272342
N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]propanamide
CID 132708331
2-(dibutylamino)-2-(4-fluorophenyl)acetic acid
CID 82345151
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
ethyl 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butanoate
CID 19872410

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-pentylamino]acetate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-pentylamino]acetate (CID 58075711) is ethyl 2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-pentylamino]acetate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-pentylamino]acetate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-pentylamino]acetate is CCCCCN(Cc1ccc(OC)cc1)C(C(=O)OCC)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-pentylamino]acetate?
The InChIKey is VATNZINEBYRXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO3/c1-4-6-7-16-25(17-18-8-14-21(27-3)15-9-18)22(23(26)28-5-2)19-10-12-20(24)13-11-19/h8-15,22H,4-7,16-17H2,1-3H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-pentylamino]acetate?
ethyl 2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-pentylamino]acetate has a molecular weight of 387.50 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-pentylamino]acetate is sourced from PubChem (CID 58075711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).