(2S)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide

C22H21Cl2N3O2 — CID 5443238

IUPAC(2S)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
SMILESCO[C@H](C(=O)N/N=C\c1cc(C)n(-c2cc(Cl)cc(Cl)c2)c1C)c1ccccc1
InChIInChI=1S/C22H21Cl2N3O2/c1-14-9-17(15(2)27(14)20-11-18(23)10-19(24)12-20)13-25-26-22(28)21(29-3)16-7-5-4-6-8-16/h4-13,21H,1-3H3,(H,26,28)/b25-13-/t21-/m0/s1
InChIKeyXNTOGYIDUXHOBY-CLVGQAISSA-N
MW430.34 g/mol
LogP5.24
Rot. Bonds6

About (2S)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide

(2S)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide (PubChem CID 5443238) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is (2S)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
PubChem CID5443238
Molecular FormulaC22H21Cl2N3O2
Molecular Weight430.34 g/mol
Exact Mass429.10
IUPAC Name(2S)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
SMILESCO[C@H](C(=O)N/N=C\c1cc(C)n(-c2cc(Cl)cc(Cl)c2)c1C)c1ccccc1
InChIInChI=1S/C22H21Cl2N3O2/c1-14-9-17(15(2)27(14)20-11-18(23)10-19(24)12-20)13-25-26-22(28)21(29-3)16-7-5-4-6-8-16/h4-13,21H,1-3H3,(H,26,28)/b25-13-/t21-/m0/s1
InChIKeyXNTOGYIDUXHOBY-CLVGQAISSA-N
XLogP5.24
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 ≤ 55.24
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

(2R)-N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
CID 94837990
(2S)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
CID 94838551
(2S)-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
CID 5443236
(2R)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 136909038
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92850888
methyl N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]carbamate
CID 6289784
(2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 136757922
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]propanamide
CID 92850859
(2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94837974
2-methoxy-N-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 5334215
(2R)-2-methoxy-2-phenyl-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 5414338
2-methoxy-2-phenyl-N-[(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 2851057

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide?
The IUPAC name of (2S)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide (CID 5443238) is (2S)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide?
The canonical SMILES for (2S)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide is CO[C@H](C(=O)N/N=C\c1cc(C)n(-c2cc(Cl)cc(Cl)c2)c1C)c1ccccc1.
What is the InChIKey of (2S)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide?
The InChIKey is XNTOGYIDUXHOBY-CLVGQAISSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2/c1-14-9-17(15(2)27(14)20-11-18(23)10-19(24)12-20)13-25-26-22(28)21(29-3)16-7-5-4-6-8-16/h4-13,21H,1-3H3,(H,26,28)/b25-13-/t21-/m0/s1.
What are the key properties of (2S)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide?
(2S)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide has a molecular weight of 430.34 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide is sourced from PubChem (CID 5443238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).