N-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C23H29N3O7 — CID 35933812

IUPACN-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)NNC(=O)c2ccc(OC)c(OC)c2)C(C)C)c1
InChIInChI=1S/C23H29N3O7/c1-13(2)20(24-21(27)15-9-16(30-3)12-17(10-15)31-4)23(29)26-25-22(28)14-7-8-18(32-5)19(11-14)33-6/h7-13,20H,1-6H3,(H,24,27)(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyRZSMIGLZFXPNSN-FQEVSTJZSA-N
MW459.50 g/mol
LogP1.94
Rot. Bonds9

About N-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 35933812) has the molecular formula C23H29N3O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID35933812
Molecular FormulaC23H29N3O7
Molecular Weight459.50 g/mol
Exact Mass459.20
IUPAC NameN-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)NNC(=O)c2ccc(OC)c(OC)c2)C(C)C)c1
InChIInChI=1S/C23H29N3O7/c1-13(2)20(24-21(27)15-9-16(30-3)12-17(10-15)31-4)23(29)26-25-22(28)14-7-8-18(32-5)19(11-14)33-6/h7-13,20H,1-6H3,(H,24,27)(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyRZSMIGLZFXPNSN-FQEVSTJZSA-N
XLogP1.94
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
4-bromo-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 32810239
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42704068
3,5-dimethoxy-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55350659
N-[1-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 55383313
N-[(2S)-1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9160701
N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136
N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 42910219
N'-[2-(4-acetylphenoxy)propanoyl]-3,4-dimethoxybenzohydrazide
CID 24554535
N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2464302
N-[1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 43009203
N-[1-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42911013

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 35933812) is N-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)NNC(=O)c2ccc(OC)c(OC)c2)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is RZSMIGLZFXPNSN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O7/c1-13(2)20(24-21(27)15-9-16(30-3)12-17(10-15)31-4)23(29)26-25-22(28)14-7-8-18(32-5)19(11-14)33-6/h7-13,20H,1-6H3,(H,24,27)(H,25,28)(H,26,29)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 459.50 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 35933812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).