3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide

C22H27N3O5 — CID 4023456

IUPAC3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCOc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OCC(C)C)cc2)cc1OC
InChIInChI=1S/C22H27N3O5/c1-15(2)14-30-18-8-5-16(6-9-18)12-24-25-21(26)13-23-22(27)17-7-10-19(28-3)20(11-17)29-4/h5-12,15H,13-14H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyDHGDMEGCJQDVLS-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.62
Rot. Bonds10

About 3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide

3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 4023456) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID4023456
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCOc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OCC(C)C)cc2)cc1OC
InChIInChI=1S/C22H27N3O5/c1-15(2)14-30-18-8-5-16(6-9-18)12-24-25-21(26)13-23-22(27)17-7-10-19(28-3)20(11-17)29-4/h5-12,15H,13-14H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyDHGDMEGCJQDVLS-UHFFFAOYSA-N
XLogP2.62
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136861906
[4-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060500
4-butoxy-N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3470815
N-[2-[(2E)-2-[(3-bromo-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 135679232
[4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4011882
3,4,5-trimethoxy-N-[2-oxo-2-[2-[[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl]methylidene]hydrazinyl]ethyl]benzamide
CID 3342821
N-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 4019616
N-[2-[(2Z)-2-[(3-bromo-4-butoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6092100
3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide
CID 94833106
[4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6036190
N-[2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136732655
N-[2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3946161

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 4023456) is 3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide is COc1ccc(C(=O)NCC(=O)NN=Cc2ccc(OCC(C)C)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is DHGDMEGCJQDVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-15(2)14-30-18-8-5-16(6-9-18)12-24-25-21(26)13-23-22(27)17-7-10-19(28-3)20(11-17)29-4/h5-12,15H,13-14H2,1-4H3,(H,23,27)(H,25,26).
What are the key properties of 3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?
3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 413.47 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 4023456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).