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

C21H19Cl2N3O4 — CID 4566838

IUPAC3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
SMILESC#CCOc1ccc(C=NNC(=O)CCNC(=O)c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C21H19Cl2N3O4/c1-3-10-30-18-7-4-14(11-19(18)29-2)13-25-26-20(27)8-9-24-21(28)15-5-6-16(22)17(23)12-15/h1,4-7,11-13H,8-10H2,2H3,(H,24,28)(H,26,27)
InChIKeyABKUIGHZBIWPKI-UHFFFAOYSA-N
MW448.31 g/mol
LogP3.28
Rot. Bonds9

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

3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide (PubChem CID 4566838) has the molecular formula C21H19Cl2N3O4 and a molecular weight of 448.31 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
PubChem CID4566838
Molecular FormulaC21H19Cl2N3O4
Molecular Weight448.31 g/mol
Exact Mass447.08
IUPAC Name3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
SMILESC#CCOc1ccc(C=NNC(=O)CCNC(=O)c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C21H19Cl2N3O4/c1-3-10-30-18-7-4-14(11-19(18)29-2)13-25-26-20(27)8-9-24-21(28)15-5-6-16(22)17(23)12-15/h1,4-7,11-13H,8-10H2,2H3,(H,24,28)(H,26,27)
InChIKeyABKUIGHZBIWPKI-UHFFFAOYSA-N
XLogP3.28
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[3-[2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 4537257
ethyl 2-[4-[[3-[(3,4-dichlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 4285725
2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 2306447
3,4-dichloro-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3803468
N-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3678696
N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 4210006
methyl 2-[2-methoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
CID 3532553
N-[(Z)-(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 7037969
3,4-dichloro-N-[3-[2-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3895696
2-chloro-N-[(Z)-(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-methylbenzamide
CID 126059474
N-[3-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3453383
[4-[(Z)-[3-[(2-chlorobenzoyl)amino]propanoylhydrazinylidene]methyl]-2-ethoxyphenyl] 3,4-dimethoxybenzoate
CID 6129118

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide (CID 4566838) is 3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide is C#CCOc1ccc(C=NNC(=O)CCNC(=O)c2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of 3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?
The InChIKey is ABKUIGHZBIWPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4/c1-3-10-30-18-7-4-14(11-19(18)29-2)13-25-26-20(27)8-9-24-21(28)15-5-6-16(22)17(23)12-15/h1,4-7,11-13H,8-10H2,2H3,(H,24,28)(H,26,27).
What are the key properties of 3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?
3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide has a molecular weight of 448.31 g/mol, XLogP of 3.28, 9 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-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 4566838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).