N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

C19H22ClN3O3 — CID 94837993

IUPACN-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCc1cc(/C=N\NC(=O)CC2(C)OCCO2)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C19H22ClN3O3/c1-13-9-15(14(2)23(13)17-6-4-5-16(20)10-17)12-21-22-18(24)11-19(3)25-7-8-26-19/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,22,24)/b21-12-
InChIKeyYTSORMQBKCPEET-MTJSOVHGSA-N
MW375.86 g/mol
LogP3.35
Rot. Bonds5

About N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (PubChem CID 94837993) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
PubChem CID94837993
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC NameN-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCc1cc(/C=N\NC(=O)CC2(C)OCCO2)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C19H22ClN3O3/c1-13-9-15(14(2)23(13)17-6-4-5-16(20)10-17)12-21-22-18(24)11-19(3)25-7-8-26-19/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,22,24)/b21-12-
InChIKeyYTSORMQBKCPEET-MTJSOVHGSA-N
XLogP3.35
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 1117106
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-prop-2-enyloxamide
CID 94836499
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 92850684
N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838001
N-(4-bromophenyl)-N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836948
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 94837211
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)oxamide
CID 94836638
3-chloro-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 92851158
(2S)-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylpropanamide
CID 94837974
(2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 94837998
N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 5094627
N-[(Z)-[4-bromo-1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 92663507

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The IUPAC name of N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (CID 94837993) is N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.
What is the SMILES notation for N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The canonical SMILES for N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is Cc1cc(/C=N\NC(=O)CC2(C)OCCO2)c(C)n1-c1cccc(Cl)c1.
What is the InChIKey of N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The InChIKey is YTSORMQBKCPEET-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-13-9-15(14(2)23(13)17-6-4-5-16(20)10-17)12-21-22-18(24)11-19(3)25-7-8-26-19/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,22,24)/b21-12-.
What are the key properties of N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide has a molecular weight of 375.86 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is sourced from PubChem (CID 94837993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).