3-(2-aminoethoxy)-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-4-methylbenzamide

C17H27N3O3 — CID 118788007

IUPAC3-(2-aminoethoxy)-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(O)CN2CCCC2)cc1OCCN
InChIInChI=1S/C17H27N3O3/c1-13-4-5-14(10-16(13)23-9-6-18)17(22)19-11-15(21)12-20-7-2-3-8-20/h4-5,10,15,21H,2-3,6-9,11-12,18H2,1H3,(H,19,22)
InChIKeyBMPMBKAHROQBAF-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.52
Rot. Bonds8

About 3-(2-aminoethoxy)-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-4-methylbenzamide

3-(2-aminoethoxy)-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-4-methylbenzamide (PubChem CID 118788007) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-(2-aminoethoxy)-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-(2-aminoethoxy)-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-4-methylbenzamide
PubChem CID118788007
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name3-(2-aminoethoxy)-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(O)CN2CCCC2)cc1OCCN
InChIInChI=1S/C17H27N3O3/c1-13-4-5-14(10-16(13)23-9-6-18)17(22)19-11-15(21)12-20-7-2-3-8-20/h4-5,10,15,21H,2-3,6-9,11-12,18H2,1H3,(H,19,22)
InChIKeyBMPMBKAHROQBAF-UHFFFAOYSA-N
XLogP0.52
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethoxy)-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-4-methylbenzamide?
The IUPAC name of 3-(2-aminoethoxy)-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-4-methylbenzamide (CID 118788007) is 3-(2-aminoethoxy)-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-4-methylbenzamide.
What is the SMILES notation for 3-(2-aminoethoxy)-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-4-methylbenzamide?
The canonical SMILES for 3-(2-aminoethoxy)-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-4-methylbenzamide is Cc1ccc(C(=O)NCC(O)CN2CCCC2)cc1OCCN.
What is the InChIKey of 3-(2-aminoethoxy)-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-4-methylbenzamide?
The InChIKey is BMPMBKAHROQBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-13-4-5-14(10-16(13)23-9-6-18)17(22)19-11-15(21)12-20-7-2-3-8-20/h4-5,10,15,21H,2-3,6-9,11-12,18H2,1H3,(H,19,22).
What are the key properties of 3-(2-aminoethoxy)-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-4-methylbenzamide?
3-(2-aminoethoxy)-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-4-methylbenzamide has a molecular weight of 321.42 g/mol, XLogP of 0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethoxy)-N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-4-methylbenzamide is sourced from PubChem (CID 118788007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).