N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

C20H23ClN4O3 — CID 94836663

IUPACN'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN4O3/c1-13-10-15(14(2)25(13)17-7-5-16(21)6-8-17)11-23-24-20(27)19(26)22-12-18-4-3-9-28-18/h5-8,10-11,18H,3-4,9,12H2,1-2H3,(H,22,26)(H,24,27)/b23-11-/t18-/m1/s1
InChIKeyPQUGXCPNWAKQIW-TXAUKBGOSA-N
MW402.88 g/mol
LogP2.49
Rot. Bonds5

About N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (PubChem CID 94836663) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
PubChem CID94836663
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC NameN'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN4O3/c1-13-10-15(14(2)25(13)17-7-5-16(21)6-8-17)11-23-24-20(27)19(26)22-12-18-4-3-9-28-18/h5-8,10-11,18H,3-4,9,12H2,1-2H3,(H,22,26)(H,24,27)/b23-11-/t18-/m1/s1
InChIKeyPQUGXCPNWAKQIW-TXAUKBGOSA-N
XLogP2.49
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 94836665
N'-[(Z)-(4-chlorophenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8896296
1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8014648
N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 94836814
4-[3-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133240781
4-[3-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126213646
(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5344688
N'-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 94846879
N'-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 8900388
N'-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179995
N-cyclohexyl-N'-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836518
1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 16556177

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (CID 94836663) is N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is Cc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The InChIKey is PQUGXCPNWAKQIW-TXAUKBGOSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-13-10-15(14(2)25(13)17-7-5-16(21)6-8-17)11-23-24-20(27)19(26)22-12-18-4-3-9-28-18/h5-8,10-11,18H,3-4,9,12H2,1-2H3,(H,22,26)(H,24,27)/b23-11-/t18-/m1/s1.
What are the key properties of N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide has a molecular weight of 402.88 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 94836663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).