4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

C24H25N5O4 — CID 6071882

IUPAC4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(C(=O)NC(C(=O)N/N=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)C(C)C)cc1
InChIInChI=1S/C24H25N5O4/c1-16(2)22(26-23(30)18-8-6-17(3)7-9-18)24(31)27-25-15-21-5-4-14-28(21)19-10-12-20(13-11-19)29(32)33/h4-16,22H,1-3H3,(H,26,30)(H,27,31)/b25-15-
InChIKeyQXALSXAHFICGGX-MYYYXRDXSA-N
MW447.50 g/mol
LogP3.60
Rot. Bonds8

About 4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 6071882) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
PubChem CID6071882
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(C(=O)NC(C(=O)N/N=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)C(C)C)cc1
InChIInChI=1S/C24H25N5O4/c1-16(2)22(26-23(30)18-8-6-17(3)7-9-18)24(31)27-25-15-21-5-4-14-28(21)19-10-12-20(13-11-19)29(32)33/h4-16,22H,1-3H3,(H,26,30)(H,27,31)/b25-15-
InChIKeyQXALSXAHFICGGX-MYYYXRDXSA-N
XLogP3.60
TPSA118.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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

3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 5452566
N-[[1-(4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4019273
N-[(Z)-[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]-4-methylbenzamide
CID 124545717
3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 6111109
N-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4052348
N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2859898
2-(2-nitrophenyl)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 4244555
4-chloro-N-[3-methyl-1-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4683808
4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 5104522
4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 3894986
2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 3974279
4-chloro-N-[3-methyl-1-[2-[(4-methyl-3-nitrophenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4305118

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 6071882) is 4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is Cc1ccc(C(=O)NC(C(=O)N/N=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)C(C)C)cc1.
What is the InChIKey of 4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The InChIKey is QXALSXAHFICGGX-MYYYXRDXSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-16(2)22(26-23(30)18-8-6-17(3)7-9-18)24(31)27-25-15-21-5-4-14-28(21)19-10-12-20(13-11-19)29(32)33/h4-16,22H,1-3H3,(H,26,30)(H,27,31)/b25-15-.
What are the key properties of 4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 447.50 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 6071882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).