2-[(1S)-cyclopent-2-en-1-yl]-N-[[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]acetamide

C21H28N2O3 — CID 52511200

IUPAC2-[(1S)-cyclopent-2-en-1-yl]-N-[[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]acetamide
SMILESC[C@@H]1CN(C(=O)c2ccc(CNC(=O)C[C@H]3C=CCC3)cc2)C[C@@H](C)O1
InChIInChI=1S/C21H28N2O3/c1-15-13-23(14-16(2)26-15)21(25)19-9-7-18(8-10-19)12-22-20(24)11-17-5-3-4-6-17/h3,5,7-10,15-17H,4,6,11-14H2,1-2H3,(H,22,24)/t15-,16-,17+/m1/s1
InChIKeyRVJMRCLEQTYUIO-ZACQAIPSSA-N
MW356.47 g/mol
LogP2.91
Rot. Bonds5

About 2-[(1S)-cyclopent-2-en-1-yl]-N-[[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]acetamide

2-[(1S)-cyclopent-2-en-1-yl]-N-[[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]acetamide (PubChem CID 52511200) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[(1S)-cyclopent-2-en-1-yl]-N-[[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-cyclopent-2-en-1-yl]-N-[[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]acetamide
PubChem CID52511200
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name2-[(1S)-cyclopent-2-en-1-yl]-N-[[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]acetamide
SMILESC[C@@H]1CN(C(=O)c2ccc(CNC(=O)C[C@H]3C=CCC3)cc2)C[C@@H](C)O1
InChIInChI=1S/C21H28N2O3/c1-15-13-23(14-16(2)26-15)21(25)19-9-7-18(8-10-19)12-22-20(24)11-17-5-3-4-6-17/h3,5,7-10,15-17H,4,6,11-14H2,1-2H3,(H,22,24)/t15-,16-,17+/m1/s1
InChIKeyRVJMRCLEQTYUIO-ZACQAIPSSA-N
XLogP2.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(cyclobutylmethyl)-3-[[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]urea
CID 95225967
3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 146081496
N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210928
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(methylamino)propanamide
CID 119752614
2-cyclopent-2-en-1-yl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 18119482
1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110990252
(2S)-2-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119752607
N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]piperidine-3-carboxamide
CID 119305558
N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383828
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033835
5-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685308

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-cyclopent-2-en-1-yl]-N-[[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[(1S)-cyclopent-2-en-1-yl]-N-[[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]acetamide (CID 52511200) is 2-[(1S)-cyclopent-2-en-1-yl]-N-[[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(1S)-cyclopent-2-en-1-yl]-N-[[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[(1S)-cyclopent-2-en-1-yl]-N-[[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]acetamide is C[C@@H]1CN(C(=O)c2ccc(CNC(=O)C[C@H]3C=CCC3)cc2)C[C@@H](C)O1.
What is the InChIKey of 2-[(1S)-cyclopent-2-en-1-yl]-N-[[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]acetamide?
The InChIKey is RVJMRCLEQTYUIO-ZACQAIPSSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-15-13-23(14-16(2)26-15)21(25)19-9-7-18(8-10-19)12-22-20(24)11-17-5-3-4-6-17/h3,5,7-10,15-17H,4,6,11-14H2,1-2H3,(H,22,24)/t15-,16-,17+/m1/s1.
What are the key properties of 2-[(1S)-cyclopent-2-en-1-yl]-N-[[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]acetamide?
2-[(1S)-cyclopent-2-en-1-yl]-N-[[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]acetamide has a molecular weight of 356.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-cyclopent-2-en-1-yl]-N-[[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]acetamide is sourced from PubChem (CID 52511200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).