2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone

C17H25N3O2 — CID 166301910

IUPAC2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone
SMILESNCC1CC(CC(=O)N2CCC(OCc3ccncc3)C2)C1
InChIInChI=1S/C17H25N3O2/c18-10-15-7-14(8-15)9-17(21)20-6-3-16(11-20)22-12-13-1-4-19-5-2-13/h1-2,4-5,14-16H,3,6-12,18H2
InChIKeyKZQVQCHFQKLYON-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.57
Rot. Bonds6

About 2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone

2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone (PubChem CID 166301910) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone
PubChem CID166301910
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone
SMILESNCC1CC(CC(=O)N2CCC(OCc3ccncc3)C2)C1
InChIInChI=1S/C17H25N3O2/c18-10-15-7-14(8-15)9-17(21)20-6-3-16(11-20)22-12-13-1-4-19-5-2-13/h1-2,4-5,14-16H,3,6-12,18H2
InChIKeyKZQVQCHFQKLYON-UHFFFAOYSA-N
XLogP1.57
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone (CID 166301910) is 2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone is NCC1CC(CC(=O)N2CCC(OCc3ccncc3)C2)C1.
What is the InChIKey of 2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone?
The InChIKey is KZQVQCHFQKLYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c18-10-15-7-14(8-15)9-17(21)20-6-3-16(11-20)22-12-13-1-4-19-5-2-13/h1-2,4-5,14-16H,3,6-12,18H2.
What are the key properties of 2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone?
2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone has a molecular weight of 303.41 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 166301910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).