N-[(2S)-1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

C25H33N3O5 — CID 55943153

IUPACN-[(2S)-1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)NNC(=O)C(C)Oc2cccc(C)c2C)C(C)C)cc1
InChIInChI=1S/C25H33N3O5/c1-7-32-20-13-11-19(12-14-20)24(30)26-22(15(2)3)25(31)28-27-23(29)18(6)33-21-10-8-9-16(4)17(21)5/h8-15,18,22H,7H2,1-6H3,(H,26,30)(H,27,29)(H,28,31)/t18?,22-/m0/s1
InChIKeyVJDHSUYXOVTIFQ-YSYXNDDBSA-N
MW455.56 g/mol
LogP3.07
Rot. Bonds9

About N-[(2S)-1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

N-[(2S)-1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 55943153) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[(2S)-1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID55943153
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC NameN-[(2S)-1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)NNC(=O)C(C)Oc2cccc(C)c2C)C(C)C)cc1
InChIInChI=1S/C25H33N3O5/c1-7-32-20-13-11-19(12-14-20)24(30)26-22(15(2)3)25(31)28-27-23(29)18(6)33-21-10-8-9-16(4)17(21)5/h8-15,18,22H,7H2,1-6H3,(H,26,30)(H,27,29)(H,28,31)/t18?,22-/m0/s1
InChIKeyVJDHSUYXOVTIFQ-YSYXNDDBSA-N
XLogP3.07
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
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

2-(2,3-dimethylphenoxy)-N'-[2-(4-ethoxyphenyl)acetyl]propanehydrazide
CID 78780492
N-[(2R)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7479586
4-(difluoromethoxy)-N'-[2-(2,3-dimethylphenoxy)propanoyl]benzohydrazide
CID 43004004
4-ethoxy-N-[(2S)-3-methyl-1-(2-methyl-6-propan-2-ylanilino)-1-oxobutan-2-yl]benzamide
CID 8927048
N-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 8008525
2-(2,3-dimethylphenoxy)-N'-[2-(4-ethylphenoxy)acetyl]propanehydrazide
CID 55341964
N-[(2S)-1-[2-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 8927431
4-cyano-N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]benzohydrazide
CID 8880270
N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 35768566
[(2S,3S)-1-[2-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 9425353
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
(2R)-2-(4-chlorophenoxy)-N'-[(2R)-2-(2,3-dimethylphenoxy)propanoyl]propanehydrazide
CID 26250791

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[(2S)-1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 55943153) is N-[(2S)-1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[(2S)-1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)N[C@H](C(=O)NNC(=O)C(C)Oc2cccc(C)c2C)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is VJDHSUYXOVTIFQ-YSYXNDDBSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-7-32-20-13-11-19(12-14-20)24(30)26-22(15(2)3)25(31)28-27-23(29)18(6)33-21-10-8-9-16(4)17(21)5/h8-15,18,22H,7H2,1-6H3,(H,26,30)(H,27,29)(H,28,31)/t18?,22-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[(2S)-1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide has a molecular weight of 455.56 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 55943153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).