(2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one

C14H21N3O — CID 143973046

IUPAC(2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one
SMILESNCCCC[C@@H]1N[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C14H21N3O/c15-9-5-4-8-12-14(18)17-13(16-12)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,16H,4-5,8-10,15H2,(H,17,18)/t12-,13+/m0/s1
InChIKeyXTYNRDXBUZNVQO-QWHCGFSZSA-N
MW247.34 g/mol
LogP0.77
Rot. Bonds6

About (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one

(2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one (PubChem CID 143973046) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one.

Molecular Properties

Compound Name(2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one
PubChem CID143973046
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one
SMILESNCCCC[C@@H]1N[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C14H21N3O/c15-9-5-4-8-12-14(18)17-13(16-12)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,16H,4-5,8-10,15H2,(H,17,18)/t12-,13+/m0/s1
InChIKeyXTYNRDXBUZNVQO-QWHCGFSZSA-N
XLogP0.77
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one?
The IUPAC name of (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one (CID 143973046) is (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one.
What is the SMILES notation for (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one?
The canonical SMILES for (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one is NCCCC[C@@H]1N[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one?
The InChIKey is XTYNRDXBUZNVQO-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H21N3O/c15-9-5-4-8-12-14(18)17-13(16-12)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,16H,4-5,8-10,15H2,(H,17,18)/t12-,13+/m0/s1.
What are the key properties of (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one?
(2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one has a molecular weight of 247.34 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one is sourced from PubChem (CID 143973046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).