4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C22H27N3O5 — CID 43948527

IUPAC4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C22H27N3O5/c1-4-5-12-30-18-9-6-16(7-10-18)22(27)23-15-21(26)25-24-14-17-8-11-19(28-2)13-20(17)29-3/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,23,27)(H,25,26)/b24-14+
InChIKeyVWMNNOQUCWTESZ-ZVHZXABRSA-N
MW413.47 g/mol
LogP2.76
Rot. Bonds11

About 4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 43948527) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID43948527
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C22H27N3O5/c1-4-5-12-30-18-9-6-16(7-10-18)22(27)23-15-21(26)25-24-14-17-8-11-19(28-2)13-20(17)29-3/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,23,27)(H,25,26)/b24-14+
InChIKeyVWMNNOQUCWTESZ-ZVHZXABRSA-N
XLogP2.76
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3470815
4-butoxy-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 136822699
4-ethoxy-N-[2-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3548938
4-butoxy-N-[2-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6006672
N-[2-[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4,5-triethoxybenzamide
CID 6258702
[4-[(Z)-[[2-[(4-butoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6154527
N-[2-[(2E)-2-[(2-bromo-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide
CID 51061390
N-[2-[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide
CID 6260724
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 6900272
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4121553
4-methoxy-N-[2-oxo-2-[(2E)-2-[(2-prop-2-enoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 45054684
4-fluoro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 3714352

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 43948527) is 4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC)cc2OC)cc1.
What is the InChIKey of 4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is VWMNNOQUCWTESZ-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-4-5-12-30-18-9-6-16(7-10-18)22(27)23-15-21(26)25-24-14-17-8-11-19(28-2)13-20(17)29-3/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,23,27)(H,25,26)/b24-14+.
What are the key properties of 4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 413.47 g/mol, XLogP of 2.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 43948527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).