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

C22H26BrN3O5 — CID 32810239

IUPAC4-bromo-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)NNC(=O)[C@H](NC(=O)c2ccc(Br)cc2)C(C)C)cc1OC
InChIInChI=1S/C22H26BrN3O5/c1-5-31-17-11-8-15(12-18(17)30-4)21(28)25-26-22(29)19(13(2)3)24-20(27)14-6-9-16(23)10-7-14/h6-13,19H,5H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)/t19-/m1/s1
InChIKeyXACRSSHODOQORW-LJQANCHMSA-N
MW492.37 g/mol
LogP3.07
Rot. Bonds8

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

4-bromo-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 32810239) has the molecular formula C22H26BrN3O5 and a molecular weight of 492.37 g/mol. Its IUPAC name is 4-bromo-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID32810239
Molecular FormulaC22H26BrN3O5
Molecular Weight492.37 g/mol
Exact Mass491.11
IUPAC Name4-bromo-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)NNC(=O)[C@H](NC(=O)c2ccc(Br)cc2)C(C)C)cc1OC
InChIInChI=1S/C22H26BrN3O5/c1-5-31-17-11-8-15(12-18(17)30-4)21(28)25-26-22(29)19(13(2)3)24-20(27)14-6-9-16(23)10-7-14/h6-13,19H,5H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)/t19-/m1/s1
InChIKeyXACRSSHODOQORW-LJQANCHMSA-N
XLogP3.07
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 53.07
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

[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 9151364
N'-[2-(4-bromophenoxy)propanoyl]-4-ethoxy-3-methoxybenzohydrazide
CID 42910218
N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55347458
N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 42910219
1-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 46643345
4-bromo-N-[[(4-bromobenzoyl)amino]-(4-ethoxy-3-methoxyphenyl)methyl]benzamide
CID 4512108
N-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 35933812
(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137510
2-[(4-ethoxy-3-methoxybenzoyl)amino]propanoic acid
CID 43092046
4-bromo-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]benzamide
CID 2450618
2-ethoxy-N-[(2S)-3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 2712984
N-[(2R)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7479586

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 32810239) is 4-bromo-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is CCOc1ccc(C(=O)NNC(=O)[C@H](NC(=O)c2ccc(Br)cc2)C(C)C)cc1OC.
What is the InChIKey of 4-bromo-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is XACRSSHODOQORW-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26BrN3O5/c1-5-31-17-11-8-15(12-18(17)30-4)21(28)25-26-22(29)19(13(2)3)24-20(27)14-6-9-16(23)10-7-14/h6-13,19H,5H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)/t19-/m1/s1.
What are the key properties of 4-bromo-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
4-bromo-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 492.37 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 32810239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).