6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one

C26H36N2O2 — CID 10250908

IUPAC6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one
SMILESCCN(CCCCCC(=O)c1ccc(N2CCCC2)cc1)Cc1ccccc1OC
InChIInChI=1S/C26H36N2O2/c1-3-27(21-23-11-6-7-13-26(23)30-2)18-8-4-5-12-25(29)22-14-16-24(17-15-22)28-19-9-10-20-28/h6-7,11,13-17H,3-5,8-10,12,18-21H2,1-2H3
InChIKeyGGFUMRNRAPYKQU-UHFFFAOYSA-N
MW408.59 g/mol
LogP5.56
Rot. Bonds12

About 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one

6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one (PubChem CID 10250908) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one.

Molecular Properties

Compound Name6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one
PubChem CID10250908
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one
SMILESCCN(CCCCCC(=O)c1ccc(N2CCCC2)cc1)Cc1ccccc1OC
InChIInChI=1S/C26H36N2O2/c1-3-27(21-23-11-6-7-13-26(23)30-2)18-8-4-5-12-25(29)22-14-16-24(17-15-22)28-19-9-10-20-28/h6-7,11,13-17H,3-5,8-10,12,18-21H2,1-2H3
InChIKeyGGFUMRNRAPYKQU-UHFFFAOYSA-N
XLogP5.56
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one?
The IUPAC name of 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one (CID 10250908) is 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one.
What is the SMILES notation for 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one?
The canonical SMILES for 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one is CCN(CCCCCC(=O)c1ccc(N2CCCC2)cc1)Cc1ccccc1OC.
What is the InChIKey of 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one?
The InChIKey is GGFUMRNRAPYKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-3-27(21-23-11-6-7-13-26(23)30-2)18-8-4-5-12-25(29)22-14-16-24(17-15-22)28-19-9-10-20-28/h6-7,11,13-17H,3-5,8-10,12,18-21H2,1-2H3.
What are the key properties of 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one?
6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one has a molecular weight of 408.59 g/mol, XLogP of 5.56, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[ethyl-[(2-methoxyphenyl)methyl]amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one is sourced from PubChem (CID 10250908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).