5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide

C23H28ClN3O3 — CID 1063091

IUPAC5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide
SMILESCC(C)CNC(=O)c1cc(NC(=O)COc2ccc(Cl)cc2)ccc1N1CCCC1
InChIInChI=1S/C23H28ClN3O3/c1-16(2)14-25-23(29)20-13-18(7-10-21(20)27-11-3-4-12-27)26-22(28)15-30-19-8-5-17(24)6-9-19/h5-10,13,16H,3-4,11-12,14-15H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyCWPAXUMLJSVLPY-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.34
Rot. Bonds8

About 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide

5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 1063091) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID1063091
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide
SMILESCC(C)CNC(=O)c1cc(NC(=O)COc2ccc(Cl)cc2)ccc1N1CCCC1
InChIInChI=1S/C23H28ClN3O3/c1-16(2)14-25-23(29)20-13-18(7-10-21(20)27-11-3-4-12-27)26-22(28)15-30-19-8-5-17(24)6-9-19/h5-10,13,16H,3-4,11-12,14-15H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyCWPAXUMLJSVLPY-UHFFFAOYSA-N
XLogP4.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(butanoylamino)-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 771427
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[(2-phenoxyacetyl)amino]benzamide
CID 1063189
5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 3931057
methyl 5-[[2-(4-chlorophenoxy)acetyl]amino]-2-morpholin-4-ylbenzoate
CID 7328431
N-(2-methoxyethyl)-5-[(2-phenoxyacetyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 3899934
N-benzyl-5-[[2-(4-chlorophenoxy)acetyl]amino]-2-(4-methylpiperidin-1-yl)benzamide
CID 3951976
5-[[2-(4-chlorophenoxy)acetyl]amino]-N-cyclopropyl-2-(4-methylpiperidin-1-yl)benzamide
CID 1066572
5-[[2-(4-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 42751065
2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide
CID 19629925
2-(4-chlorophenoxy)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 822273
N-(2-morpholin-4-ylethyl)-5-[(2-phenoxyacetyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 42751272
5-[[2-(4-chlorophenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 4993891

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide (CID 1063091) is 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide is CC(C)CNC(=O)c1cc(NC(=O)COc2ccc(Cl)cc2)ccc1N1CCCC1.
What is the InChIKey of 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is CWPAXUMLJSVLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-16(2)14-25-23(29)20-13-18(7-10-21(20)27-11-3-4-12-27)26-22(28)15-30-19-8-5-17(24)6-9-19/h5-10,13,16H,3-4,11-12,14-15H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide?
5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 429.95 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 1063091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).