4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

C24H29N5O4 — CID 5104522

IUPAC4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(C(=O)NC(C(=O)NN=Cc2ccc(N3CCCC3)c([N+](=O)[O-])c2)C(C)C)cc1
InChIInChI=1S/C24H29N5O4/c1-16(2)22(26-23(30)19-9-6-17(3)7-10-19)24(31)27-25-15-18-8-11-20(21(14-18)29(32)33)28-12-4-5-13-28/h6-11,14-16,22H,4-5,12-13H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyCBAVRNYZYASMJL-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.41
Rot. Bonds8

About 4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 5104522) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
PubChem CID5104522
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(C(=O)NC(C(=O)NN=Cc2ccc(N3CCCC3)c([N+](=O)[O-])c2)C(C)C)cc1
InChIInChI=1S/C24H29N5O4/c1-16(2)22(26-23(30)19-9-6-17(3)7-10-19)24(31)27-25-15-18-8-11-20(21(14-18)29(32)33)28-12-4-5-13-28/h6-11,14-16,22H,4-5,12-13H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyCBAVRNYZYASMJL-UHFFFAOYSA-N
XLogP3.41
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.41
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'}

Analyze 4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 6281989
3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 6292757
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
3,4-dichloro-N-[1-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3262145
4-chloro-N-[3-methyl-1-oxo-1-[2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 3983531
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
3,4-dichloro-N-[3-methyl-1-oxo-1-[(2Z)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 6252608
N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 4836900
2-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3915558
2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 4223106
N-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-2-carboxamide
CID 5347393

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 5104522) is 4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is Cc1ccc(C(=O)NC(C(=O)NN=Cc2ccc(N3CCCC3)c([N+](=O)[O-])c2)C(C)C)cc1.
What is the InChIKey of 4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The InChIKey is CBAVRNYZYASMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-16(2)22(26-23(30)19-9-6-17(3)7-10-19)24(31)27-25-15-18-8-11-20(21(14-18)29(32)33)28-12-4-5-13-28/h6-11,14-16,22H,4-5,12-13H2,1-3H3,(H,26,30)(H,27,31).
What are the key properties of 4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
4-methyl-N-[3-methyl-1-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 451.53 g/mol, XLogP of 3.41, 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-[2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 5104522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).