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

C22H21Cl2N3O2 — CID 29148738

IUPACN-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)cc1
InChIInChI=1S/C22H21Cl2N3O2/c1-4-29-19-8-5-16(6-9-19)22(28)26-25-13-17-11-14(2)27(15(17)3)18-7-10-20(23)21(24)12-18/h5-13H,4H2,1-3H3,(H,26,28)/b25-13-
InChIKeyTXYSLPBIIKGMRW-MXAYSNPKSA-N
MW430.34 g/mol
LogP5.56
Rot. Bonds6

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

N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide (PubChem CID 29148738) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
PubChem CID29148738
Molecular FormulaC22H21Cl2N3O2
Molecular Weight430.34 g/mol
Exact Mass429.10
IUPAC NameN-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)cc1
InChIInChI=1S/C22H21Cl2N3O2/c1-4-29-19-8-5-16(6-9-19)22(28)26-25-13-17-11-14(2)27(15(17)3)18-7-10-20(23)21(24)12-18/h5-13H,4H2,1-3H3,(H,26,28)/b25-13-
InChIKeyTXYSLPBIIKGMRW-MXAYSNPKSA-N
XLogP5.56
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 55.56
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'}

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Related Compounds

4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126193611
N-[(Z)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148754
4-chloro-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126196070
N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169634
4-(benzylsulfanylmethyl)-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 92851065
3,4-dichloro-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845483
2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126002531
N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169643
N-[(Z)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92658994
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 8014632

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide?
The IUPAC name of N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide (CID 29148738) is N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide.
What is the SMILES notation for N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide?
The canonical SMILES for N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide is CCOc1ccc(C(=O)N/N=C\c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)cc1.
What is the InChIKey of N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide?
The InChIKey is TXYSLPBIIKGMRW-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2/c1-4-29-19-8-5-16(6-9-19)22(28)26-25-13-17-11-14(2)27(15(17)3)18-7-10-20(23)21(24)12-18/h5-13H,4H2,1-3H3,(H,26,28)/b25-13-.
What are the key properties of N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide?
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide has a molecular weight of 430.34 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide is sourced from PubChem (CID 29148738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).