2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]acetamide

C27H32N4O2 — CID 21105571

IUPAC2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)CNC1CCN(c2ccc(NC(=O)Cc3ccc(-n4c(C)ccc4C)cc3)cc2)C1
InChIInChI=1S/C27H32N4O2/c1-19-4-5-20(2)31(19)26-10-6-22(7-11-26)16-27(33)29-23-8-12-25(13-9-23)30-15-14-24(18-30)28-17-21(3)32/h4-13,24,28H,14-18H2,1-3H3,(H,29,33)
InChIKeyROHZFKLELJKVLD-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.03
Rot. Bonds8

About 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]acetamide

2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]acetamide (PubChem CID 21105571) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]acetamide
PubChem CID21105571
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)CNC1CCN(c2ccc(NC(=O)Cc3ccc(-n4c(C)ccc4C)cc3)cc2)C1
InChIInChI=1S/C27H32N4O2/c1-19-4-5-20(2)31(19)26-10-6-22(7-11-26)16-27(33)29-23-8-12-25(13-9-23)30-15-14-24(18-30)28-17-21(3)32/h4-13,24,28H,14-18H2,1-3H3,(H,29,33)
InChIKeyROHZFKLELJKVLD-UHFFFAOYSA-N
XLogP4.03
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 21105593
N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 154432926
2-(4-acetamidophenyl)-N-[4-(3-methoxypiperidin-1-yl)phenyl]acetamide
CID 121141569
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one
CID 146002630
2-[4-(cyclobutylmethoxy)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]propanamide
CID 21105576
N-[4-(azepan-1-yl)phenyl]-2-(4-methylphenyl)acetamide
CID 112985752
N-(4-acetylphenyl)-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110409479
ethane;2-(4-methylphenyl)-N-(1-phenylpyrrolidin-3-yl)acetamide
CID 167597146
N-[4-(2-methylmorpholin-4-yl)phenyl]-2-phenylacetamide
CID 110637265
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 58867261
2-(4-fluorophenyl)-N-[4-[(3S)-3-methoxypiperidin-1-yl]phenyl]acetamide
CID 97427776
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110409810

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]acetamide (CID 21105571) is 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]acetamide is CC(=O)CNC1CCN(c2ccc(NC(=O)Cc3ccc(-n4c(C)ccc4C)cc3)cc2)C1.
What is the InChIKey of 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is ROHZFKLELJKVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-19-4-5-20(2)31(19)26-10-6-22(7-11-26)16-27(33)29-23-8-12-25(13-9-23)30-15-14-24(18-30)28-17-21(3)32/h4-13,24,28H,14-18H2,1-3H3,(H,29,33).
What are the key properties of 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]acetamide?
2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 444.58 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 21105571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).