2-[(3S)-1-(7-oxoheptyl)pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride

C25H33ClN2O2 — CID 87396933

IUPAC2-[(3S)-1-(7-oxoheptyl)pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride
SMILESCl.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCCCCC=O)C1
InChIInChI=1S/C25H32N2O2.ClH/c26-24(29)25(21-12-6-4-7-13-21,22-14-8-5-9-15-22)23-16-18-27(20-23)17-10-2-1-3-11-19-28;/h4-9,12-15,19,23H,1-3,10-11,16-18,20H2,(H2,26,29);1H/t23-;/m1./s1
InChIKeyJSODSGIFEATQHY-GNAFDRTKSA-N
MW429.00 g/mol
LogP4.35
Rot. Bonds11

About 2-[(3S)-1-(7-oxoheptyl)pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride

2-[(3S)-1-(7-oxoheptyl)pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride (PubChem CID 87396933) has the molecular formula C25H33ClN2O2 and a molecular weight of 429.00 g/mol. Its IUPAC name is 2-[(3S)-1-(7-oxoheptyl)pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-1-(7-oxoheptyl)pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride
PubChem CID87396933
Molecular FormulaC25H33ClN2O2
Molecular Weight429.00 g/mol
Exact Mass428.22
IUPAC Name2-[(3S)-1-(7-oxoheptyl)pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride
SMILESCl.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCCCCC=O)C1
InChIInChI=1S/C25H32N2O2.ClH/c26-24(29)25(21-12-6-4-7-13-21,22-14-8-5-9-15-22)23-16-18-27(20-23)17-10-2-1-3-11-19-28;/h4-9,12-15,19,23H,1-3,10-11,16-18,20H2,(H2,26,29);1H/t23-;/m1./s1
InChIKeyJSODSGIFEATQHY-GNAFDRTKSA-N
XLogP4.35
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.00
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-1-[7-(methylamino)heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 11600092
2-[1-(2-aminoethyl)pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 66858006
2-[(3S)-1-[4-[4-(2-hydroxyethyl)phenyl]butyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 66859566
2-[(3R)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 11408589
2-[(3S)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 16755438
2-[(3R)-1-[9-[[(2S)-1-hydroxypropan-2-yl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 11306139
2-[(3R)-1-[9-(1-hydroxypropan-2-ylamino)nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 11260152
2-[1-[3-[4-[2-(methylamino)ethyl]phenyl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 69036123
2-[(3R)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 18654449
2-[(3S)-1-[3-[5-(3-morpholin-4-ylpropyl)thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 11752936
2-[(3S)-1-[2-(4-acetylphenyl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 18654453
2-[(3S)-1-[3-[5-[3-(ethylamino)propyl]thiophen-2-yl]propyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 11271789

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(7-oxoheptyl)pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride?
The IUPAC name of 2-[(3S)-1-(7-oxoheptyl)pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride (CID 87396933) is 2-[(3S)-1-(7-oxoheptyl)pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride.
What is the SMILES notation for 2-[(3S)-1-(7-oxoheptyl)pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride?
The canonical SMILES for 2-[(3S)-1-(7-oxoheptyl)pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride is Cl.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCCCCC=O)C1.
What is the InChIKey of 2-[(3S)-1-(7-oxoheptyl)pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride?
The InChIKey is JSODSGIFEATQHY-GNAFDRTKSA-N. The full InChI is InChI=1S/C25H32N2O2.ClH/c26-24(29)25(21-12-6-4-7-13-21,22-14-8-5-9-15-22)23-16-18-27(20-23)17-10-2-1-3-11-19-28;/h4-9,12-15,19,23H,1-3,10-11,16-18,20H2,(H2,26,29);1H/t23-;/m1./s1.
What are the key properties of 2-[(3S)-1-(7-oxoheptyl)pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride?
2-[(3S)-1-(7-oxoheptyl)pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride has a molecular weight of 429.00 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(7-oxoheptyl)pyrrolidin-3-yl]-2,2-diphenylacetamide;hydrochloride is sourced from PubChem (CID 87396933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).