N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C22H26FN3O5 — CID 42910219

IUPACN-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCCOc1ccc(C(=O)NNC(=O)C(NC(=O)c2ccccc2F)C(C)C)cc1OC
InChIInChI=1S/C22H26FN3O5/c1-5-31-17-11-10-14(12-18(17)30-4)20(27)25-26-22(29)19(13(2)3)24-21(28)15-8-6-7-9-16(15)23/h6-13,19H,5H2,1-4H3,(H,24,28)(H,25,27)(H,26,29)
InChIKeyGMKLSPLMNGTAFS-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.45
Rot. Bonds8

About N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 42910219) has the molecular formula C22H26FN3O5 and a molecular weight of 431.46 g/mol. Its IUPAC name is N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID42910219
Molecular FormulaC22H26FN3O5
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC NameN-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCCOc1ccc(C(=O)NNC(=O)C(NC(=O)c2ccccc2F)C(C)C)cc1OC
InChIInChI=1S/C22H26FN3O5/c1-5-31-17-11-10-14(12-18(17)30-4)20(27)25-26-22(29)19(13(2)3)24-21(28)15-8-6-7-9-16(15)23/h6-13,19H,5H2,1-4H3,(H,24,28)(H,25,27)(H,26,29)
InChIKeyGMKLSPLMNGTAFS-UHFFFAOYSA-N
XLogP2.45
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-ethoxy-3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 42916532
[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 9151364
4-bromo-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 32810239
1-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 46643345
N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55347458
N-[(2S)-1-[1-(3,4-diethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55942577
2-ethoxy-N-[(2S)-3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 2712984
4-(difluoromethoxy)-3-ethoxy-N'-(2-fluorobenzoyl)benzohydrazide
CID 9402051
2-[4-[[(2-fluorobenzoyl)amino]carbamoyl]-2-methoxyphenoxy]acetamide
CID 9084762
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 4260266
N-[(2S)-1-(4,5-dimethoxy-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 7612295
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 51919308

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 42910219) is N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CCOc1ccc(C(=O)NNC(=O)C(NC(=O)c2ccccc2F)C(C)C)cc1OC.
What is the InChIKey of N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is GMKLSPLMNGTAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O5/c1-5-31-17-11-10-14(12-18(17)30-4)20(27)25-26-22(29)19(13(2)3)24-21(28)15-8-6-7-9-16(15)23/h6-13,19H,5H2,1-4H3,(H,24,28)(H,25,27)(H,26,29).
What are the key properties of N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 431.46 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 42910219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).