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

C22H28N4O4 — CID 94836665

IUPACN'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCCOc1ccc(-n2c(C)cc(/C=N\NC(=O)C(=O)NC[C@H]3CCCO3)c2C)cc1
InChIInChI=1S/C22H28N4O4/c1-4-29-19-9-7-18(8-10-19)26-15(2)12-17(16(26)3)13-24-25-22(28)21(27)23-14-20-6-5-11-30-20/h7-10,12-13,20H,4-6,11,14H2,1-3H3,(H,23,27)(H,25,28)/b24-13-/t20-/m1/s1
InChIKeyRQTXDXNNYNGFLM-GEUHTFEZSA-N
MW412.49 g/mol
LogP2.24
Rot. Bonds7

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

N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (PubChem CID 94836665) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
PubChem CID94836665
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC NameN'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCCOc1ccc(-n2c(C)cc(/C=N\NC(=O)C(=O)NC[C@H]3CCCO3)c2C)cc1
InChIInChI=1S/C22H28N4O4/c1-4-29-19-9-7-18(8-10-19)26-15(2)12-17(16(26)3)13-24-25-22(28)21(27)23-14-20-6-5-11-30-20/h7-10,12-13,20H,4-6,11,14H2,1-3H3,(H,23,27)(H,25,28)/b24-13-/t20-/m1/s1
InChIKeyRQTXDXNNYNGFLM-GEUHTFEZSA-N
XLogP2.24
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 94836663
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
N'-[(Z)-(3-ethoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 8932293
4-[3-[(Z)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133240804
ethyl 4-[[2-[(2Z)-2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94837150
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 94833446
N'-[(Z)-(4-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7031868
2-cyano-3-[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5084689
2-ethoxy-5-[(Z)-[[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]acetyl]hydrazinylidene]methyl]benzoate
CID 8897659
4-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105585
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

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (CID 94836665) is N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is CCOc1ccc(-n2c(C)cc(/C=N\NC(=O)C(=O)NC[C@H]3CCCO3)c2C)cc1.
What is the InChIKey of N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The InChIKey is RQTXDXNNYNGFLM-GEUHTFEZSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-4-29-19-9-7-18(8-10-19)26-15(2)12-17(16(26)3)13-24-25-22(28)21(27)23-14-20-6-5-11-30-20/h7-10,12-13,20H,4-6,11,14H2,1-3H3,(H,23,27)(H,25,28)/b24-13-/t20-/m1/s1.
What are the key properties of N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide has a molecular weight of 412.49 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 94836665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).