2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide

C21H26ClN3O3 — CID 9317188

IUPAC2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)N/N=C\c1cc(C)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C21H26ClN3O3/c1-14-9-18(22)6-7-20(14)28-13-21(26)24-23-11-17-10-15(2)25(16(17)3)12-19-5-4-8-27-19/h6-7,9-11,19H,4-5,8,12-13H2,1-3H3,(H,24,26)/b23-11-/t19-/m0/s1
InChIKeyIXYLXFTWBVNQJF-BPNSQTJDSA-N
MW403.91 g/mol
LogP3.77
Rot. Bonds7

About 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide

2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide (PubChem CID 9317188) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide
PubChem CID9317188
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)N/N=C\c1cc(C)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C21H26ClN3O3/c1-14-9-18(22)6-7-20(14)28-13-21(26)24-23-11-17-10-15(2)25(16(17)3)12-19-5-4-8-27-19/h6-7,9-11,19H,4-5,8,12-13H2,1-3H3,(H,24,26)/b23-11-/t19-/m0/s1
InChIKeyIXYLXFTWBVNQJF-BPNSQTJDSA-N
XLogP3.77
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]cyclopropanecarboxamide
CID 9234360
N'-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179995
2-bromo-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]benzamide
CID 9016474
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121322
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 9077032
N-[(Z)-(2-bromophenyl)methylideneamino]-2-(4-chloro-2-methylphenoxy)acetamide
CID 9317278
5-chloro-2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 17477073
2-(4-chloro-2-methylphenoxy)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6165893
N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-methyl-1-benzofuran-2-carboxamide
CID 9464403
(2R)-N'-[2-(4-chloro-2-methylphenoxy)acetyl]oxolane-2-carbohydrazide
CID 774185
2-(4-chloro-2-methylphenoxy)-N-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 41444899
methyl 2-[(Z)-[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 9218105

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide (CID 9317188) is 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide is Cc1cc(Cl)ccc1OCC(=O)N/N=C\c1cc(C)n(C[C@@H]2CCCO2)c1C.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is IXYLXFTWBVNQJF-BPNSQTJDSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-14-9-18(22)6-7-20(14)28-13-21(26)24-23-11-17-10-15(2)25(16(17)3)12-19-5-4-8-27-19/h6-7,9-11,19H,4-5,8,12-13H2,1-3H3,(H,24,26)/b23-11-/t19-/m0/s1.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide?
2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 403.91 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[(Z)-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 9317188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).