3,4-dichloro-N-[3-[2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide

C21H21Cl2N3O4 — CID 4003646

IUPAC3,4-dichloro-N-[3-[2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
SMILESC=CCOc1c(C=NNC(=O)CCNC(=O)c2ccc(Cl)c(Cl)c2)cccc1OC
InChIInChI=1S/C21H21Cl2N3O4/c1-3-11-30-20-15(5-4-6-18(20)29-2)13-25-26-19(27)9-10-24-21(28)14-7-8-16(22)17(23)12-14/h3-8,12-13H,1,9-11H2,2H3,(H,24,28)(H,26,27)
InChIKeyWBVCYQGLAISWKO-UHFFFAOYSA-N
MW450.32 g/mol
LogP3.84
Rot. Bonds10

About 3,4-dichloro-N-[3-[2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide

3,4-dichloro-N-[3-[2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide (PubChem CID 4003646) has the molecular formula C21H21Cl2N3O4 and a molecular weight of 450.32 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-[2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
PubChem CID4003646
Molecular FormulaC21H21Cl2N3O4
Molecular Weight450.32 g/mol
Exact Mass449.09
IUPAC Name3,4-dichloro-N-[3-[2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
SMILESC=CCOc1c(C=NNC(=O)CCNC(=O)c2ccc(Cl)c(Cl)c2)cccc1OC
InChIInChI=1S/C21H21Cl2N3O4/c1-3-11-30-20-15(5-4-6-18(20)29-2)13-25-26-19(27)9-10-24-21(28)14-7-8-16(22)17(23)12-14/h3-8,12-13H,1,9-11H2,2H3,(H,24,28)(H,26,27)
InChIKeyWBVCYQGLAISWKO-UHFFFAOYSA-N
XLogP3.84
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 135716445
N-[3-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide
CID 135613435
3,4-dichloro-N-[3-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 4537257
N-[2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3986823
N-[2-[2-[(2-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3630521
3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 4566838
N-[3-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-3,4-dichlorobenzamide
CID 3887697
2-fluoro-N-[3-[2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3269745
2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 5028207
N-(3,4-dichlorophenyl)-N'-[(3-methoxy-2-pentoxyphenyl)methylideneamino]propanediamide
CID 4019007
3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 4553619
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]pentanamide
CID 110506839

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-[2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[3-[2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide (CID 4003646) is 3,4-dichloro-N-[3-[2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[3-[2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[3-[2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide is C=CCOc1c(C=NNC(=O)CCNC(=O)c2ccc(Cl)c(Cl)c2)cccc1OC.
What is the InChIKey of 3,4-dichloro-N-[3-[2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?
The InChIKey is WBVCYQGLAISWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O4/c1-3-11-30-20-15(5-4-6-18(20)29-2)13-25-26-19(27)9-10-24-21(28)14-7-8-16(22)17(23)12-14/h3-8,12-13H,1,9-11H2,2H3,(H,24,28)(H,26,27).
What are the key properties of 3,4-dichloro-N-[3-[2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?
3,4-dichloro-N-[3-[2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide has a molecular weight of 450.32 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-[2-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 4003646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).