3-[2-[4-[[butyl-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]amino]methyl]-2-methoxyphenoxy]ethyl]-1-methyl-2H-pyrimidin-4-one

C31H41N3O5 — CID 123551464

IUPAC3-[2-[4-[[butyl-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]amino]methyl]-2-methoxyphenoxy]ethyl]-1-methyl-2H-pyrimidin-4-one
SMILESCCCCN(Cc1ccc(OCCN2CN(C)C=CC2=O)c(OC)c1)C(CC(C)=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C31H41N3O5/c1-5-6-13-33(27(18-23(2)35)25-8-10-28-26(20-25)12-16-38-28)21-24-7-9-29(30(19-24)37-4)39-17-15-34-22-32(3)14-11-31(34)36/h7-11,14,19-20,27H,5-6,12-13,15-18,21-22H2,1-4H3
InChIKeyUHZPRMSPKIAMJZ-UHFFFAOYSA-N
MW535.69 g/mol
LogP4.58
Rot. Bonds14

About 3-[2-[4-[[butyl-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]amino]methyl]-2-methoxyphenoxy]ethyl]-1-methyl-2H-pyrimidin-4-one

3-[2-[4-[[butyl-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]amino]methyl]-2-methoxyphenoxy]ethyl]-1-methyl-2H-pyrimidin-4-one (PubChem CID 123551464) has the molecular formula C31H41N3O5 and a molecular weight of 535.69 g/mol. Its IUPAC name is 3-[2-[4-[[butyl-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]amino]methyl]-2-methoxyphenoxy]ethyl]-1-methyl-2H-pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-[[butyl-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]amino]methyl]-2-methoxyphenoxy]ethyl]-1-methyl-2H-pyrimidin-4-one
PubChem CID123551464
Molecular FormulaC31H41N3O5
Molecular Weight535.69 g/mol
Exact Mass535.30
IUPAC Name3-[2-[4-[[butyl-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]amino]methyl]-2-methoxyphenoxy]ethyl]-1-methyl-2H-pyrimidin-4-one
SMILESCCCCN(Cc1ccc(OCCN2CN(C)C=CC2=O)c(OC)c1)C(CC(C)=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C31H41N3O5/c1-5-6-13-33(27(18-23(2)35)25-8-10-28-26(20-25)12-16-38-28)21-24-7-9-29(30(19-24)37-4)39-17-15-34-22-32(3)14-11-31(34)36/h7-11,14,19-20,27H,5-6,12-13,15-18,21-22H2,1-4H3
InChIKeyUHZPRMSPKIAMJZ-UHFFFAOYSA-N
XLogP4.58
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-[4-[[butyl-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]amino]methyl]-2-methoxyphenoxy]ethyl]-1-methyl-2H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[butyl-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]amino]methyl]-2-methoxyphenoxy]ethyl]-1-methyl-2H-pyrimidin-4-one?
The IUPAC name of 3-[2-[4-[[butyl-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]amino]methyl]-2-methoxyphenoxy]ethyl]-1-methyl-2H-pyrimidin-4-one (CID 123551464) is 3-[2-[4-[[butyl-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]amino]methyl]-2-methoxyphenoxy]ethyl]-1-methyl-2H-pyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-[[butyl-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]amino]methyl]-2-methoxyphenoxy]ethyl]-1-methyl-2H-pyrimidin-4-one?
The canonical SMILES for 3-[2-[4-[[butyl-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]amino]methyl]-2-methoxyphenoxy]ethyl]-1-methyl-2H-pyrimidin-4-one is CCCCN(Cc1ccc(OCCN2CN(C)C=CC2=O)c(OC)c1)C(CC(C)=O)c1ccc2c(c1)CCO2.
What is the InChIKey of 3-[2-[4-[[butyl-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]amino]methyl]-2-methoxyphenoxy]ethyl]-1-methyl-2H-pyrimidin-4-one?
The InChIKey is UHZPRMSPKIAMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O5/c1-5-6-13-33(27(18-23(2)35)25-8-10-28-26(20-25)12-16-38-28)21-24-7-9-29(30(19-24)37-4)39-17-15-34-22-32(3)14-11-31(34)36/h7-11,14,19-20,27H,5-6,12-13,15-18,21-22H2,1-4H3.
What are the key properties of 3-[2-[4-[[butyl-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]amino]methyl]-2-methoxyphenoxy]ethyl]-1-methyl-2H-pyrimidin-4-one?
3-[2-[4-[[butyl-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]amino]methyl]-2-methoxyphenoxy]ethyl]-1-methyl-2H-pyrimidin-4-one has a molecular weight of 535.69 g/mol, XLogP of 4.58, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[butyl-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-oxobutyl]amino]methyl]-2-methoxyphenoxy]ethyl]-1-methyl-2H-pyrimidin-4-one is sourced from PubChem (CID 123551464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).