2,4-dichloro-N-[3-methyl-1-oxo-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]butan-2-yl]benzamide

C18H18Cl2N4O2 — CID 4277524

IUPAC2,4-dichloro-N-[3-methyl-1-oxo-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NN=Cc1ccncc1
InChIInChI=1S/C18H18Cl2N4O2/c1-11(2)16(18(26)24-22-10-12-5-7-21-8-6-12)23-17(25)14-4-3-13(19)9-15(14)20/h3-11,16H,1-2H3,(H,23,25)(H,24,26)
InChIKeyNMDKAORFJCCLMS-UHFFFAOYSA-N
MW393.27 g/mol
LogP3.29
Rot. Bonds6

About 2,4-dichloro-N-[3-methyl-1-oxo-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]butan-2-yl]benzamide

2,4-dichloro-N-[3-methyl-1-oxo-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]butan-2-yl]benzamide (PubChem CID 4277524) has the molecular formula C18H18Cl2N4O2 and a molecular weight of 393.27 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-methyl-1-oxo-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]butan-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-methyl-1-oxo-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]butan-2-yl]benzamide
PubChem CID4277524
Molecular FormulaC18H18Cl2N4O2
Molecular Weight393.27 g/mol
Exact Mass392.08
IUPAC Name2,4-dichloro-N-[3-methyl-1-oxo-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]butan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NN=Cc1ccncc1
InChIInChI=1S/C18H18Cl2N4O2/c1-11(2)16(18(26)24-22-10-12-5-7-21-8-6-12)23-17(25)14-4-3-13(19)9-15(14)20/h3-11,16H,1-2H3,(H,23,25)(H,24,26)
InChIKeyNMDKAORFJCCLMS-UHFFFAOYSA-N
XLogP3.29
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.29
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

2,4-dichloro-N-[1-[2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3483697
N-[1-[2-[(3-bromophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 3661871
2,4-dichloro-N-[1-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3436984
3,4-dichloro-N-[1-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3588824
2,4-dichloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3367369
2,4-dichloro-N-[3-methyl-1-oxo-1-(1-pyridin-4-ylethylamino)butan-2-yl]benzamide
CID 18145573
N-[1-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 135715707
2,4-dichloro-N-[3-methyl-1-[2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4030271
2,4-dichloro-N-[(2R)-3-methyl-1-oxo-1-[(2Z)-2-[(1-propan-2-ylindol-3-yl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 126165383
4-chloro-N-[1-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4691730
2,4-dichloro-N-[1-[2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3483297
N-[1-[2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 5132764

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-methyl-1-oxo-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]butan-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[3-methyl-1-oxo-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]butan-2-yl]benzamide (CID 4277524) is 2,4-dichloro-N-[3-methyl-1-oxo-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]butan-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-methyl-1-oxo-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]butan-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[3-methyl-1-oxo-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]butan-2-yl]benzamide is CC(C)C(NC(=O)c1ccc(Cl)cc1Cl)C(=O)NN=Cc1ccncc1.
What is the InChIKey of 2,4-dichloro-N-[3-methyl-1-oxo-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]butan-2-yl]benzamide?
The InChIKey is NMDKAORFJCCLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2/c1-11(2)16(18(26)24-22-10-12-5-7-21-8-6-12)23-17(25)14-4-3-13(19)9-15(14)20/h3-11,16H,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 2,4-dichloro-N-[3-methyl-1-oxo-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]butan-2-yl]benzamide?
2,4-dichloro-N-[3-methyl-1-oxo-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]butan-2-yl]benzamide has a molecular weight of 393.27 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-methyl-1-oxo-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]butan-2-yl]benzamide is sourced from PubChem (CID 4277524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).