3,4,5-trimethoxy-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide

C21H25N3O6 — CID 9366092

IUPAC3,4,5-trimethoxy-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCOc1cc(C(=O)N[C@@H](C)C(=O)NNC(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O6/c1-12-6-8-14(9-7-12)21(27)24-23-19(25)13(2)22-20(26)15-10-16(28-3)18(30-5)17(11-15)29-4/h6-11,13H,1-5H3,(H,22,26)(H,23,25)(H,24,27)/t13-/m0/s1
InChIKeyYWYFRUDMJFRAKB-ZDUSSCGKSA-N
MW415.45 g/mol
LogP1.60
Rot. Bonds7

About 3,4,5-trimethoxy-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide

3,4,5-trimethoxy-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide (PubChem CID 9366092) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide
PubChem CID9366092
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name3,4,5-trimethoxy-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCOc1cc(C(=O)N[C@@H](C)C(=O)NNC(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O6/c1-12-6-8-14(9-7-12)21(27)24-23-19(25)13(2)22-20(26)15-10-16(28-3)18(30-5)17(11-15)29-4/h6-11,13H,1-5H3,(H,22,26)(H,23,25)(H,24,27)/t13-/m0/s1
InChIKeyYWYFRUDMJFRAKB-ZDUSSCGKSA-N
XLogP1.60
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N'-[1-(4-methylphenyl)ethenyl]benzohydrazide
CID 2352026
3-chloro-4,5-dimethoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 9475893
N-[1-(2,4-dimethylphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 2807075
3,4,5-trimethoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 92527695
3,5-dichloro-4-methoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 9366541
3,4,5-trimethoxy-N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-1-oxopropan-2-yl]benzamide
CID 9210823
methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439
N'-acetyl-3,4,5-trimethoxybenzohydrazide
CID 913637
N'-(3-bromo-4-methylbenzoyl)-3,4,5-trimethoxybenzohydrazide
CID 4509539
3,4,5-trimethoxy-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)benzamide
CID 42702287
N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 9369331
N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 9209715

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide (CID 9366092) is 3,4,5-trimethoxy-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide is COc1cc(C(=O)N[C@@H](C)C(=O)NNC(=O)c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide?
The InChIKey is YWYFRUDMJFRAKB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-12-6-8-14(9-7-12)21(27)24-23-19(25)13(2)22-20(26)15-10-16(28-3)18(30-5)17(11-15)29-4/h6-11,13H,1-5H3,(H,22,26)(H,23,25)(H,24,27)/t13-/m0/s1.
What are the key properties of 3,4,5-trimethoxy-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide?
3,4,5-trimethoxy-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 415.45 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(2S)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 9366092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).