2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride

C14H22ClN3O3 — CID 120990016

IUPAC2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCOCC(N)C(=O)N1CCC(OCc2ccncc2)C1.Cl
InChIInChI=1S/C14H21N3O3.ClH/c1-19-10-13(15)14(18)17-7-4-12(8-17)20-9-11-2-5-16-6-3-11;/h2-3,5-6,12-13H,4,7-10,15H2,1H3;1H
InChIKeyMFDWXVKKHMETAG-UHFFFAOYSA-N
MW315.80 g/mol
LogP0.59
Rot. Bonds6

About 2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride

2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride (PubChem CID 120990016) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride
PubChem CID120990016
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC Name2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCOCC(N)C(=O)N1CCC(OCc2ccncc2)C1.Cl
InChIInChI=1S/C14H21N3O3.ClH/c1-19-10-13(15)14(18)17-7-4-12(8-17)20-9-11-2-5-16-6-3-11;/h2-3,5-6,12-13H,4,7-10,15H2,1H3;1H
InChIKeyMFDWXVKKHMETAG-UHFFFAOYSA-N
XLogP0.59
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride (CID 120990016) is 2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride is COCC(N)C(=O)N1CCC(OCc2ccncc2)C1.Cl.
What is the InChIKey of 2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is MFDWXVKKHMETAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.ClH/c1-19-10-13(15)14(18)17-7-4-12(8-17)20-9-11-2-5-16-6-3-11;/h2-3,5-6,12-13H,4,7-10,15H2,1H3;1H.
What are the key properties of 2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride?
2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 315.80 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 120990016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).