5-[1-hydroxy-2-[(1-pyrrolidin-3-ylcyclobutyl)amino]ethyl]-4-methyl-3H-2-benzofuran-1-one

C19H26N2O3 — CID 134261033

IUPAC5-[1-hydroxy-2-[(1-pyrrolidin-3-ylcyclobutyl)amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CNC2(C3CCNC3)CCC2)ccc2c1COC2=O
InChIInChI=1S/C19H26N2O3/c1-12-14(3-4-15-16(12)11-24-18(15)23)17(22)10-21-19(6-2-7-19)13-5-8-20-9-13/h3-4,13,17,20-22H,2,5-11H2,1H3
InChIKeyWNPWNQGHVOPQKD-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.82
Rot. Bonds5

About 5-[1-hydroxy-2-[(1-pyrrolidin-3-ylcyclobutyl)amino]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[1-hydroxy-2-[(1-pyrrolidin-3-ylcyclobutyl)amino]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 134261033) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 5-[1-hydroxy-2-[(1-pyrrolidin-3-ylcyclobutyl)amino]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[1-hydroxy-2-[(1-pyrrolidin-3-ylcyclobutyl)amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID134261033
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name5-[1-hydroxy-2-[(1-pyrrolidin-3-ylcyclobutyl)amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CNC2(C3CCNC3)CCC2)ccc2c1COC2=O
InChIInChI=1S/C19H26N2O3/c1-12-14(3-4-15-16(12)11-24-18(15)23)17(22)10-21-19(6-2-7-19)13-5-8-20-9-13/h3-4,13,17,20-22H,2,5-11H2,1H3
InChIKeyWNPWNQGHVOPQKD-UHFFFAOYSA-N
XLogP1.82
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-[(1-pyrrolidin-3-ylcyclobutyl)amino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[1-hydroxy-2-[(1-pyrrolidin-3-ylcyclobutyl)amino]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 134261033) is 5-[1-hydroxy-2-[(1-pyrrolidin-3-ylcyclobutyl)amino]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[1-hydroxy-2-[(1-pyrrolidin-3-ylcyclobutyl)amino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[1-hydroxy-2-[(1-pyrrolidin-3-ylcyclobutyl)amino]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c(C(O)CNC2(C3CCNC3)CCC2)ccc2c1COC2=O.
What is the InChIKey of 5-[1-hydroxy-2-[(1-pyrrolidin-3-ylcyclobutyl)amino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is WNPWNQGHVOPQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-12-14(3-4-15-16(12)11-24-18(15)23)17(22)10-21-19(6-2-7-19)13-5-8-20-9-13/h3-4,13,17,20-22H,2,5-11H2,1H3.
What are the key properties of 5-[1-hydroxy-2-[(1-pyrrolidin-3-ylcyclobutyl)amino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[1-hydroxy-2-[(1-pyrrolidin-3-ylcyclobutyl)amino]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 330.43 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-[(1-pyrrolidin-3-ylcyclobutyl)amino]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 134261033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).