N-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C24H31FN2O4 — CID 55942577

IUPACN-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCCOc1ccc(C(C)NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1OCC
InChIInChI=1S/C24H31FN2O4/c1-6-30-20-13-12-17(14-21(20)31-7-2)16(5)26-24(29)22(15(3)4)27-23(28)18-10-8-9-11-19(18)25/h8-16,22H,6-7H2,1-5H3,(H,26,29)(H,27,28)/t16?,22-/m0/s1
InChIKeyZLMGWWKYVWHREJ-XLDIYJRPSA-N
MW430.52 g/mol
LogP4.25
Rot. Bonds10

About N-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 55942577) has the molecular formula C24H31FN2O4 and a molecular weight of 430.52 g/mol. Its IUPAC name is N-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID55942577
Molecular FormulaC24H31FN2O4
Molecular Weight430.52 g/mol
Exact Mass430.23
IUPAC NameN-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCCOc1ccc(C(C)NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1OCC
InChIInChI=1S/C24H31FN2O4/c1-6-30-20-13-12-17(14-21(20)31-7-2)16(5)26-24(29)22(15(3)4)27-23(28)18-10-8-9-11-19(18)25/h8-16,22H,6-7H2,1-5H3,(H,26,29)(H,27,28)/t16?,22-/m0/s1
InChIKeyZLMGWWKYVWHREJ-XLDIYJRPSA-N
XLogP4.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide 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

N-[1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 43011675
2-chloro-N-[1-[1-(4-ethoxy-3-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46448294
N-[1-(4-ethoxy-3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 42916532
N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 42910219
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(trifluoromethyl)benzamide
CID 2573137
N-[1-[1-(2,4-difluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 51150373
2-fluoro-N-[3-methyl-1-oxo-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylamino]butan-2-yl]benzamide
CID 55901739
N-[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 8927833
N-[1-(3,4-diethoxyphenyl)ethyl]-3,4-difluorobenzamide
CID 43022798
N-[1-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 135606359
2-bromo-N-[1-(3,4-diethoxyphenyl)ethyl]-5-fluorobenzamide
CID 43022804
2-bromo-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide
CID 46416040

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 55942577) is N-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CCOc1ccc(C(C)NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1OCC.
What is the InChIKey of N-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is ZLMGWWKYVWHREJ-XLDIYJRPSA-N. The full InChI is InChI=1S/C24H31FN2O4/c1-6-30-20-13-12-17(14-21(20)31-7-2)16(5)26-24(29)22(15(3)4)27-23(28)18-10-8-9-11-19(18)25/h8-16,22H,6-7H2,1-5H3,(H,26,29)(H,27,28)/t16?,22-/m0/s1.
What are the key properties of N-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 430.52 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 55942577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).