2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

C23H26ClN5O4 — CID 4223106

IUPAC2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NN=Cc1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C23H26ClN5O4/c1-15(2)21(26-22(30)18-7-3-4-8-19(18)24)23(31)27-25-14-16-13-17(29(32)33)9-10-20(16)28-11-5-6-12-28/h3-4,7-10,13-15,21H,5-6,11-12H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyRHVZQNCPPXPGPQ-UHFFFAOYSA-N
MW471.95 g/mol
LogP3.75
Rot. Bonds8

About 2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide

2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 4223106) has the molecular formula C23H26ClN5O4 and a molecular weight of 471.95 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
PubChem CID4223106
Molecular FormulaC23H26ClN5O4
Molecular Weight471.95 g/mol
Exact Mass471.17
IUPAC Name2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)NN=Cc1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C23H26ClN5O4/c1-15(2)21(26-22(30)18-7-3-4-8-19(18)24)23(31)27-25-14-16-13-17(29(32)33)9-10-20(16)28-11-5-6-12-28/h3-4,7-10,13-15,21H,5-6,11-12H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyRHVZQNCPPXPGPQ-UHFFFAOYSA-N
XLogP3.75
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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'}

Analyze 2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-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

N-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 2824719
2-chloro-N-[3-methyl-1-oxo-1-[2-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 4275693
(2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
CID 40592929
N-[(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-2-phenylacetamide
CID 126013378
3,4-dichloro-N-[3-methyl-1-[(2Z)-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 6281989
2-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3915558
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 94837847
[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3604814
N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 3478213
[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 98005259
2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 56694365
N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 92652307

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 4223106) is 2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NN=Cc1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of 2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The InChIKey is RHVZQNCPPXPGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4/c1-15(2)21(26-22(30)18-7-3-4-8-19(18)24)23(31)27-25-14-16-13-17(29(32)33)9-10-20(16)28-11-5-6-12-28/h3-4,7-10,13-15,21H,5-6,11-12H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of 2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide?
2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 471.95 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-1-[2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 4223106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).