4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide

C22H26ClN5O4 — CID 4261925

IUPAC4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NN=Cc1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H26ClN5O4/c1-14(2)11-18(25-21(29)16-6-8-17(23)9-7-16)22(30)26-24-13-15-5-10-19(27(3)4)20(12-15)28(31)32/h5-10,12-14,18H,11H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyBQEOCHMLPJHKKV-UHFFFAOYSA-N
MW459.93 g/mol
LogP3.61
Rot. Bonds9

About 4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide

4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 4261925) has the molecular formula C22H26ClN5O4 and a molecular weight of 459.93 g/mol. Its IUPAC name is 4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
PubChem CID4261925
Molecular FormulaC22H26ClN5O4
Molecular Weight459.93 g/mol
Exact Mass459.17
IUPAC Name4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NN=Cc1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H26ClN5O4/c1-14(2)11-18(25-21(29)16-6-8-17(23)9-7-16)22(30)26-24-13-15-5-10-19(27(3)4)20(12-15)28(31)32/h5-10,12-14,18H,11H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyBQEOCHMLPJHKKV-UHFFFAOYSA-N
XLogP3.61
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-methyl-1-oxo-1-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]pentan-2-yl]benzamide
CID 3526177
4-chloro-N-[4-methyl-1-[2-[(4-methylphenyl)methylidene]hydrazinyl]-1-oxopentan-2-yl]benzamide
CID 3394497
2,5-dichloro-N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]benzamide
CID 9261042
4-chloro-N-[3-methyl-1-[2-[(4-methyl-3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4305118
4-chloro-N-[1-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 135679567
4-tert-butyl-N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]benzamide
CID 9259568
2-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3915558
2-(4-chlorophenoxy)-N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]acetamide
CID 9257149
4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 4314856
4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 5109361
4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 3599501
4-chloro-N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 3962023

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide (CID 4261925) is 4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide is CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NN=Cc1ccc(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is BQEOCHMLPJHKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4/c1-14(2)11-18(25-21(29)16-6-8-17(23)9-7-16)22(30)26-24-13-15-5-10-19(27(3)4)20(12-15)28(31)32/h5-10,12-14,18H,11H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of 4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide?
4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 459.93 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 4261925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).