N-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide

C21H25FN2O4 — CID 46414977

IUPACN-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide
SMILESCCOc1ccc(C(C)NC(=O)CNC(=O)c2ccc(F)cc2)cc1OCC
InChIInChI=1S/C21H25FN2O4/c1-4-27-18-11-8-16(12-19(18)28-5-2)14(3)24-20(25)13-23-21(26)15-6-9-17(22)10-7-15/h6-12,14H,4-5,13H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyOXYLXZDMBWXXRW-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.23
Rot. Bonds9

About N-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide

N-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide (PubChem CID 46414977) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is N-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide
PubChem CID46414977
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC NameN-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide
SMILESCCOc1ccc(C(C)NC(=O)CNC(=O)c2ccc(F)cc2)cc1OCC
InChIInChI=1S/C21H25FN2O4/c1-4-27-18-11-8-16(12-19(18)28-5-2)14(3)24-20(25)13-23-21(26)15-6-9-17(22)10-7-15/h6-12,14H,4-5,13H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyOXYLXZDMBWXXRW-UHFFFAOYSA-N
XLogP3.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-diethoxy-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 42990102
N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-fluorobenzamide
CID 41176986
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonylamino]acetamide
CID 9418922
2-ethoxy-N-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzamide
CID 46654191
2-chloro-N-[2-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-2-oxoethyl]benzamide
CID 9418929
N-[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide
CID 46654046
N-[2-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9418935
N-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 17395356
N-[1-(3,4-diethoxyphenyl)ethyl]-3,4-difluorobenzamide
CID 43022798
N-[2-[1-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]furan-3-carboxamide
CID 46460724
4-bromo-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]benzamide
CID 2450618
2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide
CID 3554699

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide (CID 46414977) is N-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide is CCOc1ccc(C(C)NC(=O)CNC(=O)c2ccc(F)cc2)cc1OCC.
What is the InChIKey of N-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide?
The InChIKey is OXYLXZDMBWXXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-4-27-18-11-8-16(12-19(18)28-5-2)14(3)24-20(25)13-23-21(26)15-6-9-17(22)10-7-15/h6-12,14H,4-5,13H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of N-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide?
N-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide has a molecular weight of 388.44 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-4-fluorobenzamide is sourced from PubChem (CID 46414977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).