3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide

C22H25Cl2N3O3 — CID 4305198

IUPAC3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
SMILESCC(C)Oc1cccc(C=NNC(=O)C(NC(=O)c2ccc(Cl)c(Cl)c2)C(C)C)c1
InChIInChI=1S/C22H25Cl2N3O3/c1-13(2)20(26-21(28)16-8-9-18(23)19(24)11-16)22(29)27-25-12-15-6-5-7-17(10-15)30-14(3)4/h5-14,20H,1-4H3,(H,26,28)(H,27,29)
InChIKeyMMYFLERPKQOBPX-UHFFFAOYSA-N
MW450.37 g/mol
LogP4.69
Rot. Bonds8

About 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide

3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide (PubChem CID 4305198) has the molecular formula C22H25Cl2N3O3 and a molecular weight of 450.37 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
PubChem CID4305198
Molecular FormulaC22H25Cl2N3O3
Molecular Weight450.37 g/mol
Exact Mass449.13
IUPAC Name3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
SMILESCC(C)Oc1cccc(C=NNC(=O)C(NC(=O)c2ccc(Cl)c(Cl)c2)C(C)C)c1
InChIInChI=1S/C22H25Cl2N3O3/c1-13(2)20(26-21(28)16-8-9-18(23)19(24)11-16)22(29)27-25-12-15-6-5-7-17(10-15)30-14(3)4/h5-14,20H,1-4H3,(H,26,28)(H,27,29)
InChIKeyMMYFLERPKQOBPX-UHFFFAOYSA-N
XLogP4.69
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 3993564
3,4-dichloro-N-[1-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3588824
4-chloro-N-[1-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 5169135
2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 3891491
3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3262145
3,4-dichloro-N-[3-methyl-1-oxo-1-[(2Z)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 6252608
N-[1-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 3990603
N-[1-[(2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 6108312
3,4-dichloro-N-[1-[(2Z)-2-[(4-ethoxynaphthalen-1-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6293169
N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 4223110
4-methyl-N-[(Z)-(3-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110509128
3,4-dichloro-N-[1-[2-[(1-ethylindol-3-yl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3429939

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide (CID 4305198) is 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide is CC(C)Oc1cccc(C=NNC(=O)C(NC(=O)c2ccc(Cl)c(Cl)c2)C(C)C)c1.
What is the InChIKey of 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide?
The InChIKey is MMYFLERPKQOBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3/c1-13(2)20(26-21(28)16-8-9-18(23)19(24)11-16)22(29)27-25-12-15-6-5-7-17(10-15)30-14(3)4/h5-14,20H,1-4H3,(H,26,28)(H,27,29).
What are the key properties of 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide?
3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide has a molecular weight of 450.37 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-methyl-1-oxo-1-[2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide is sourced from PubChem (CID 4305198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).