N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide

C23H23Cl2N3O2 — CID 133169640

IUPACN-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)cc1
InChIInChI=1S/C23H23Cl2N3O2/c1-4-12-30-19-10-8-17(9-11-19)23(29)27-26-14-18-13-15(2)28(16(18)3)21-7-5-6-20(24)22(21)25/h5-11,13-14H,4,12H2,1-3H3,(H,27,29)/b26-14+
InChIKeyBOSKNZPFKLTNLA-VULFUBBASA-N
MW444.36 g/mol
LogP5.95
Rot. Bonds7

About N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide

N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide (PubChem CID 133169640) has the molecular formula C23H23Cl2N3O2 and a molecular weight of 444.36 g/mol. Its IUPAC name is N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
PubChem CID133169640
Molecular FormulaC23H23Cl2N3O2
Molecular Weight444.36 g/mol
Exact Mass443.12
IUPAC NameN-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)cc1
InChIInChI=1S/C23H23Cl2N3O2/c1-4-12-30-19-10-8-17(9-11-19)23(29)27-26-14-18-13-15(2)28(16(18)3)21-7-5-6-20(24)22(21)25/h5-11,13-14H,4,12H2,1-3H3,(H,27,29)/b26-14+
InChIKeyBOSKNZPFKLTNLA-VULFUBBASA-N
XLogP5.95
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.36
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide 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-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169643
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92659017
N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169634
N-[(E)-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169906
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658994
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148738
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
N-[(Z)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148754
N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 98058688
N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658995
N'-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-phenylmethoxyphenyl)oxamide
CID 98058155
N'-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 94837188

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide (CID 133169640) is N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)cc1.
What is the InChIKey of N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide?
The InChIKey is BOSKNZPFKLTNLA-VULFUBBASA-N. The full InChI is InChI=1S/C23H23Cl2N3O2/c1-4-12-30-19-10-8-17(9-11-19)23(29)27-26-14-18-13-15(2)28(16(18)3)21-7-5-6-20(24)22(21)25/h5-11,13-14H,4,12H2,1-3H3,(H,27,29)/b26-14+.
What are the key properties of N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide?
N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide has a molecular weight of 444.36 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 133169640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).