[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea

C16H24N4O5 — CID 9151364

IUPAC[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCCOc1ccc(C(=O)NNC(=O)[C@@H](NC(N)=O)C(C)C)cc1OC
InChIInChI=1S/C16H24N4O5/c1-5-25-11-7-6-10(8-12(11)24-4)14(21)19-20-15(22)13(9(2)3)18-16(17)23/h6-9,13H,5H2,1-4H3,(H,19,21)(H,20,22)(H3,17,18,23)/t13-/m0/s1
InChIKeyHXXSYFZNTMRHBW-ZDUSSCGKSA-N
MW352.39 g/mol
LogP0.55
Rot. Bonds7

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

[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea (PubChem CID 9151364) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
PubChem CID9151364
Molecular FormulaC16H24N4O5
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Name[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
SMILESCCOc1ccc(C(=O)NNC(=O)[C@@H](NC(N)=O)C(C)C)cc1OC
InChIInChI=1S/C16H24N4O5/c1-5-25-11-7-6-10(8-12(11)24-4)14(21)19-20-15(22)13(9(2)3)18-16(17)23/h6-9,13H,5H2,1-4H3,(H,19,21)(H,20,22)(H3,17,18,23)/t13-/m0/s1
InChIKeyHXXSYFZNTMRHBW-ZDUSSCGKSA-N
XLogP0.55
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-oxobutan-2-yl]-2-fluorobenzamide
CID 42910219
[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9439930
N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55347458
N-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 35933812
3,4-dimethoxy-N'-propanoylbenzohydrazide
CID 785401
N'-[2-(4-bromophenoxy)propanoyl]-4-ethoxy-3-methoxybenzohydrazide
CID 42910218
N'-(4-butoxy-3-methoxybenzoyl)-3-ethoxy-4-methoxybenzohydrazide
CID 24553442
(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137510
N'-[2-(2-butan-2-ylphenoxy)propanoyl]-3,4-dimethoxybenzohydrazide
CID 17130050
2-[(4-ethoxy-3-methoxybenzoyl)amino]propanoic acid
CID 43092046

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
The IUPAC name of [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea (CID 9151364) is [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea is CCOc1ccc(C(=O)NNC(=O)[C@@H](NC(N)=O)C(C)C)cc1OC.
What is the InChIKey of [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
The InChIKey is HXXSYFZNTMRHBW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N4O5/c1-5-25-11-7-6-10(8-12(11)24-4)14(21)19-20-15(22)13(9(2)3)18-16(17)23/h6-9,13H,5H2,1-4H3,(H,19,21)(H,20,22)(H3,17,18,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea?
[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea has a molecular weight of 352.39 g/mol, XLogP of 0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 9151364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).