3,5-dimethoxy-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C23H30N4O6 — CID 55350659

IUPAC3,5-dimethoxy-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(NCC(=O)NNC(=O)C(NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc1
InChIInChI=1S/C23H30N4O6/c1-14(2)21(25-22(29)15-10-18(32-4)12-19(11-15)33-5)23(30)27-26-20(28)13-24-16-6-8-17(31-3)9-7-16/h6-12,14,21,24H,13H2,1-5H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyAOTOALFQQMYGIC-UHFFFAOYSA-N
MW458.52 g/mol
LogP1.73
Rot. Bonds10

About 3,5-dimethoxy-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

3,5-dimethoxy-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 55350659) has the molecular formula C23H30N4O6 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID55350659
Molecular FormulaC23H30N4O6
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Name3,5-dimethoxy-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(NCC(=O)NNC(=O)C(NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc1
InChIInChI=1S/C23H30N4O6/c1-14(2)21(25-22(29)15-10-18(32-4)12-19(11-15)33-5)23(30)27-26-20(28)13-24-16-6-8-17(31-3)9-7-16/h6-12,14,21,24H,13H2,1-5H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyAOTOALFQQMYGIC-UHFFFAOYSA-N
XLogP1.73
TPSA127.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55350949
N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136
N-[(2S)-1-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 35933812
(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 16577363
3,5-dimethoxy-N-[(2R)-1-[2-[(4-methoxyphenyl)methoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 97256102
3,5-dimethoxy-N-[3-methyl-1-[4-(2-methylbutan-2-ylcarbamoyl)anilino]-1-oxobutan-2-yl]benzamide
CID 55891573
N-[1-[(6-amino-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride
CID 119516055
2,5-dimethoxy-N'-[2-(4-methoxyanilino)acetyl]benzohydrazide
CID 55361417
4-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide
CID 54840266
4-[[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 55342319
N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 34169078
N-[(2S)-1-(benzhydrylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2464302

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 55350659) is 3,5-dimethoxy-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is COc1ccc(NCC(=O)NNC(=O)C(NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc1.
What is the InChIKey of 3,5-dimethoxy-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is AOTOALFQQMYGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6/c1-14(2)21(25-22(29)15-10-18(32-4)12-19(11-15)33-5)23(30)27-26-20(28)13-24-16-6-8-17(31-3)9-7-16/h6-12,14,21,24H,13H2,1-5H3,(H,25,29)(H,26,28)(H,27,30).
What are the key properties of 3,5-dimethoxy-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
3,5-dimethoxy-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 458.52 g/mol, XLogP of 1.73, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55350659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).