5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide

C22H26ClN3O2 — CID 42755847

IUPAC5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide
SMILESCCCNC(=O)c1cc(NC(=O)C(Cl)c2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C22H26ClN3O2/c1-2-12-24-21(27)18-15-17(10-11-19(18)26-13-6-7-14-26)25-22(28)20(23)16-8-4-3-5-9-16/h3-5,8-11,15,20H,2,6-7,12-14H2,1H3,(H,24,27)(H,25,28)
InChIKeyWPIILHSXGUONNO-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.35
Rot. Bonds7

About 5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide

5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide (PubChem CID 42755847) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide
PubChem CID42755847
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide
SMILESCCCNC(=O)c1cc(NC(=O)C(Cl)c2ccccc2)ccc1N1CCCC1
InChIInChI=1S/C22H26ClN3O2/c1-2-12-24-21(27)18-15-17(10-11-19(18)26-13-6-7-14-26)25-22(28)20(23)16-8-4-3-5-9-16/h3-5,8-11,15,20H,2,6-7,12-14H2,1H3,(H,24,27)(H,25,28)
InChIKeyWPIILHSXGUONNO-UHFFFAOYSA-N
XLogP4.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 1066282
5-[[(2S)-2-chloro-2-phenylacetyl]amino]-N-cyclopropyl-2-piperidin-1-ylbenzamide
CID 1066243
5-[(2-chloro-2-phenylacetyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42752807
5-[[(2R)-2-chloro-2-phenylacetyl]amino]-N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 98429798
5-[(2,2-dichloroacetyl)amino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1066057
N-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42756097
N-(3-methoxypropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42757207
5-[(2,2-diphenylacetyl)amino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3595369
5-[(2-chloro-2-phenylacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-propan-2-ylbenzamide
CID 5158041
N-(2-methylpropyl)-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42751052
5-(dimethylcarbamoylamino)-2-piperidin-1-yl-N-propylbenzamide
CID 42755610
N-[4-piperidin-1-yl-3-(propylcarbamoyl)phenyl]naphthalene-1-carboxamide
CID 3320138

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide (CID 42755847) is 5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide is CCCNC(=O)c1cc(NC(=O)C(Cl)c2ccccc2)ccc1N1CCCC1.
What is the InChIKey of 5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide?
The InChIKey is WPIILHSXGUONNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-2-12-24-21(27)18-15-17(10-11-19(18)26-13-6-7-14-26)25-22(28)20(23)16-8-4-3-5-9-16/h3-5,8-11,15,20H,2,6-7,12-14H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide?
5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide has a molecular weight of 399.92 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-2-phenylacetyl)amino]-N-propyl-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 42755847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).