2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]benzamide

C24H24ClN5O4 — CID 126018279

IUPAC2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]benzamide
SMILESCc1ccc(C)n1-c1ccc(Cl)c(C(=O)NN=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H24ClN5O4/c1-16-3-4-17(2)29(16)19-6-7-21(25)20(14-19)24(31)27-26-15-18-5-8-22(23(13-18)30(32)33)28-9-11-34-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H,27,31)
InChIKeyICWGGGHKCSIZMM-UHFFFAOYSA-N
MW481.94 g/mol
LogP4.26
Rot. Bonds6

About 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]benzamide

2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]benzamide (PubChem CID 126018279) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]benzamide
PubChem CID126018279
Molecular FormulaC24H24ClN5O4
Molecular Weight481.94 g/mol
Exact Mass481.15
IUPAC Name2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]benzamide
SMILESCc1ccc(C)n1-c1ccc(Cl)c(C(=O)NN=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C24H24ClN5O4/c1-16-3-4-17(2)29(16)19-6-7-21(25)20(14-19)24(31)27-26-15-18-5-8-22(23(13-18)30(32)33)28-9-11-34-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H,27,31)
InChIKeyICWGGGHKCSIZMM-UHFFFAOYSA-N
XLogP4.26
TPSA102.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]furan-2-carboxamide
CID 3793255
N-[(3-chloro-4-nitrophenyl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 4601175
2-hydroxy-N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 126027173
N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide
CID 126016119
2-chloro-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127061
2-[3-cyano-4-(methoxymethyl)-6-methyl-2-oxo-1-pyridinyl]-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]acetamide
CID 3682645
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
2,4-dichloro-N-[(Z)-(3-fluoro-4-morpholin-4-ylphenyl)methylideneamino]benzamide
CID 126136661
2,5-dichloro-N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]benzamide
CID 9261042
N-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-2-carboxamide
CID 5347393
2,5-dichloro-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127237
2-chloro-N-[(3-methyl-4-morpholin-4-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 3387256

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]benzamide (CID 126018279) is 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]benzamide is Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)NN=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]benzamide?
The InChIKey is ICWGGGHKCSIZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O4/c1-16-3-4-17(2)29(16)19-6-7-21(25)20(14-19)24(31)27-26-15-18-5-8-22(23(13-18)30(32)33)28-9-11-34-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H,27,31).
What are the key properties of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]benzamide?
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 481.94 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 126018279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).