1-[4-(4-aminobutyl)phenyl]-3-methylimidazolidin-2-one

C14H21N3O — CID 117371644

IUPAC1-[4-(4-aminobutyl)phenyl]-3-methylimidazolidin-2-one
SMILESCN1CCN(c2ccc(CCCCN)cc2)C1=O
InChIInChI=1S/C14H21N3O/c1-16-10-11-17(14(16)18)13-7-5-12(6-8-13)4-2-3-9-15/h5-8H,2-4,9-11,15H2,1H3
InChIKeyJKMZFBRMXHIREQ-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.84
Rot. Bonds5

About 1-[4-(4-aminobutyl)phenyl]-3-methylimidazolidin-2-one

1-[4-(4-aminobutyl)phenyl]-3-methylimidazolidin-2-one (PubChem CID 117371644) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[4-(4-aminobutyl)phenyl]-3-methylimidazolidin-2-one.

Molecular Properties

Compound Name1-[4-(4-aminobutyl)phenyl]-3-methylimidazolidin-2-one
PubChem CID117371644
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-[4-(4-aminobutyl)phenyl]-3-methylimidazolidin-2-one
SMILESCN1CCN(c2ccc(CCCCN)cc2)C1=O
InChIInChI=1S/C14H21N3O/c1-16-10-11-17(14(16)18)13-7-5-12(6-8-13)4-2-3-9-15/h5-8H,2-4,9-11,15H2,1H3
InChIKeyJKMZFBRMXHIREQ-UHFFFAOYSA-N
XLogP1.84
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[4-(4-aminobutyl)phenyl]-3-methylimidazolidin-2-one?
The IUPAC name of 1-[4-(4-aminobutyl)phenyl]-3-methylimidazolidin-2-one (CID 117371644) is 1-[4-(4-aminobutyl)phenyl]-3-methylimidazolidin-2-one.
What is the SMILES notation for 1-[4-(4-aminobutyl)phenyl]-3-methylimidazolidin-2-one?
The canonical SMILES for 1-[4-(4-aminobutyl)phenyl]-3-methylimidazolidin-2-one is CN1CCN(c2ccc(CCCCN)cc2)C1=O.
What is the InChIKey of 1-[4-(4-aminobutyl)phenyl]-3-methylimidazolidin-2-one?
The InChIKey is JKMZFBRMXHIREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-16-10-11-17(14(16)18)13-7-5-12(6-8-13)4-2-3-9-15/h5-8H,2-4,9-11,15H2,1H3.
What are the key properties of 1-[4-(4-aminobutyl)phenyl]-3-methylimidazolidin-2-one?
1-[4-(4-aminobutyl)phenyl]-3-methylimidazolidin-2-one has a molecular weight of 247.34 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminobutyl)phenyl]-3-methylimidazolidin-2-one is sourced from PubChem (CID 117371644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).