5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide

C22H35N3O2 — CID 42755821

IUPAC5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide
SMILESCCCCCCCC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCCC)c1
InChIInChI=1S/C22H35N3O2/c1-3-5-6-7-8-11-21(26)24-18-12-13-20(25-15-9-10-16-25)19(17-18)22(27)23-14-4-2/h12-13,17H,3-11,14-16H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyWJIWLPCHEMCSGA-UHFFFAOYSA-N
MW373.54 g/mol
LogP4.73
Rot. Bonds11

About 5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide

5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide (PubChem CID 42755821) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide
PubChem CID42755821
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide
SMILESCCCCCCCC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCCC)c1
InChIInChI=1S/C22H35N3O2/c1-3-5-6-7-8-11-21(26)24-18-12-13-20(25-15-9-10-16-25)19(17-18)22(27)23-14-4-2/h12-13,17H,3-11,14-16H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyWJIWLPCHEMCSGA-UHFFFAOYSA-N
XLogP4.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.73
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(decanoylamino)-N-(2-methoxyethyl)-2-piperidin-1-ylbenzamide
CID 4643650
5-(hexanoylamino)-N-(3-methoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 3930160
N-[2-(diethylamino)ethyl]-2-piperidin-1-yl-5-(tetradecanoylamino)benzamide
CID 42755679
N-(3-ethoxypropyl)-5-(nonanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 5037032
5-(dodecanoylamino)-N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 42751410
N-(3-methoxypropyl)-5-(pentanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 5149607
5-(decanoylamino)-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 5202151
5-(heptanoylamino)-N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 3296405
N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)-5-(nonanoylamino)benzamide
CID 4693028
5-(hexanoylamino)-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3565493
5-(dimethylcarbamoylamino)-2-piperidin-1-yl-N-propylbenzamide
CID 42755610
N-[2-(diethylamino)ethyl]-5-(hexanoylamino)-2-(4-methylpiperidin-1-yl)benzamide
CID 42757238

Frequently Asked Questions

What is the IUPAC name of 5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide (CID 42755821) is 5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide is CCCCCCCC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCCC)c1.
What is the InChIKey of 5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide?
The InChIKey is WJIWLPCHEMCSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-3-5-6-7-8-11-21(26)24-18-12-13-20(25-15-9-10-16-25)19(17-18)22(27)23-14-4-2/h12-13,17H,3-11,14-16H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide?
5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide has a molecular weight of 373.54 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 42755821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).