N'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide

C20H25ClN4O3 — CID 94837299

IUPACN'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide
SMILESCOCCCNC(=O)CC(=O)N/N=C/c1cc(C)n(-c2ccccc2Cl)c1C
InChIInChI=1S/C20H25ClN4O3/c1-14-11-16(15(2)25(14)18-8-5-4-7-17(18)21)13-23-24-20(27)12-19(26)22-9-6-10-28-3/h4-5,7-8,11,13H,6,9-10,12H2,1-3H3,(H,22,26)(H,24,27)/b23-13+
InChIKeyXTXUVRLJEHMKMI-YDZHTSKRSA-N
MW404.90 g/mol
LogP2.74
Rot. Bonds9

About N'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide

N'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide (PubChem CID 94837299) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is N'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide.

Molecular Properties

Compound NameN'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide
PubChem CID94837299
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC NameN'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide
SMILESCOCCCNC(=O)CC(=O)N/N=C/c1cc(C)n(-c2ccccc2Cl)c1C
InChIInChI=1S/C20H25ClN4O3/c1-14-11-16(15(2)25(14)18-8-5-4-7-17(18)21)13-23-24-20(27)12-19(26)22-9-6-10-28-3/h4-5,7-8,11,13H,6,9-10,12H2,1-3H3,(H,22,26)(H,24,27)/b23-13+
InChIKeyXTXUVRLJEHMKMI-YDZHTSKRSA-N
XLogP2.74
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 92850764
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143887
N-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide
CID 94837279
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126117967
N-benzyl-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836564
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 27036602
N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide
CID 94836720
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 126002577
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060162
methyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
CID 126009453
2-(3-chloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126191783
2-anilino-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126383755

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide?
The IUPAC name of N'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide (CID 94837299) is N'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide.
What is the SMILES notation for N'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide?
The canonical SMILES for N'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide is COCCCNC(=O)CC(=O)N/N=C/c1cc(C)n(-c2ccccc2Cl)c1C.
What is the InChIKey of N'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide?
The InChIKey is XTXUVRLJEHMKMI-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-14-11-16(15(2)25(14)18-8-5-4-7-17(18)21)13-23-24-20(27)12-19(26)22-9-6-10-28-3/h4-5,7-8,11,13H,6,9-10,12H2,1-3H3,(H,22,26)(H,24,27)/b23-13+.
What are the key properties of N'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide?
N'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide has a molecular weight of 404.90 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3-methoxypropyl)propanediamide is sourced from PubChem (CID 94837299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).