4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C22H27N3O5 — CID 3470815

IUPAC4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H27N3O5/c1-4-5-12-30-18-9-7-17(8-10-18)22(27)23-15-21(26)25-24-14-16-6-11-19(28-2)20(13-16)29-3/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyMBEMBGVCAUCSME-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.76
Rot. Bonds11

About 4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 3470815) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID3470815
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H27N3O5/c1-4-5-12-30-18-9-7-17(8-10-18)22(27)23-15-21(26)25-24-14-16-6-11-19(28-2)20(13-16)29-3/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyMBEMBGVCAUCSME-UHFFFAOYSA-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

N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6092100
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 4121553
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658847
4-butoxy-N-[2-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6006672
[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-butoxybenzoate
CID 6109830
[2-methoxy-4-[[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3824209
4-butoxy-N-[2-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 43948527
[4-[(E)-[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 51061224
3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4023456
N-[2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136861906
N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-4-ethoxybenzamide
CID 3797207
4-ethoxy-N-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]benzamide
CID 17373127

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 3470815) is 4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is CCCCOc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is MBEMBGVCAUCSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-4-5-12-30-18-9-7-17(8-10-18)22(27)23-15-21(26)25-24-14-16-6-11-19(28-2)20(13-16)29-3/h6-11,13-14H,4-5,12,15H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
4-butoxy-N-[2-[2-[(3,4-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-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 3470815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).