4-heptyl-2-(propan-2-ylamino)-1,4-dihydroimidazol-5-one

C13H25N3O — CID 82998669

IUPAC4-heptyl-2-(propan-2-ylamino)-1,4-dihydroimidazol-5-one
SMILESCCCCCCCC1N=C(NC(C)C)NC1=O
InChIInChI=1S/C13H25N3O/c1-4-5-6-7-8-9-11-12(17)16-13(15-11)14-10(2)3/h10-11H,4-9H2,1-3H3,(H2,14,15,16,17)
InChIKeyQHZDXIJBSBUCKA-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.20
Rot. Bonds7

About 4-heptyl-2-(propan-2-ylamino)-1,4-dihydroimidazol-5-one

4-heptyl-2-(propan-2-ylamino)-1,4-dihydroimidazol-5-one (PubChem CID 82998669) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 4-heptyl-2-(propan-2-ylamino)-1,4-dihydroimidazol-5-one.

Molecular Properties

Compound Name4-heptyl-2-(propan-2-ylamino)-1,4-dihydroimidazol-5-one
PubChem CID82998669
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name4-heptyl-2-(propan-2-ylamino)-1,4-dihydroimidazol-5-one
SMILESCCCCCCCC1N=C(NC(C)C)NC1=O
InChIInChI=1S/C13H25N3O/c1-4-5-6-7-8-9-11-12(17)16-13(15-11)14-10(2)3/h10-11H,4-9H2,1-3H3,(H2,14,15,16,17)
InChIKeyQHZDXIJBSBUCKA-UHFFFAOYSA-N
XLogP2.20
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(butan-2-ylsulfanylmethyl)-4-propyl-1,4-dihydroimidazol-5-one
CID 106952956
2-(1-methoxyethyl)-4-propyl-1,4-dihydroimidazol-5-one
CID 106952910
4-hexyl-4H-triazin-5-one
CID 150287758
5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4612214
2-(cyclopropylmethyl)-4-propyl-1,4-dihydroimidazol-5-one
CID 106952933
2-tert-butyl-4-propyl-1,4-dihydroimidazol-5-one
CID 106952812
4,7-didodecyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 141093259
3-hexylpyrrolidine-2,5-dione;hydrochloride
CID 70281671
5-tridecylcyclohexane-1,3-dione
CID 71394051
5-hexyl-2-propan-2-ylimino-1,3-thiazolidin-4-one
CID 137292322
(3R,4S)-2,6-dioxo-4-undecylpiperidine-3-carbonitrile
CID 98131483
(3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione
CID 157372479

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-2-(propan-2-ylamino)-1,4-dihydroimidazol-5-one?
The IUPAC name of 4-heptyl-2-(propan-2-ylamino)-1,4-dihydroimidazol-5-one (CID 82998669) is 4-heptyl-2-(propan-2-ylamino)-1,4-dihydroimidazol-5-one.
What is the SMILES notation for 4-heptyl-2-(propan-2-ylamino)-1,4-dihydroimidazol-5-one?
The canonical SMILES for 4-heptyl-2-(propan-2-ylamino)-1,4-dihydroimidazol-5-one is CCCCCCCC1N=C(NC(C)C)NC1=O.
What is the InChIKey of 4-heptyl-2-(propan-2-ylamino)-1,4-dihydroimidazol-5-one?
The InChIKey is QHZDXIJBSBUCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-4-5-6-7-8-9-11-12(17)16-13(15-11)14-10(2)3/h10-11H,4-9H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 4-heptyl-2-(propan-2-ylamino)-1,4-dihydroimidazol-5-one?
4-heptyl-2-(propan-2-ylamino)-1,4-dihydroimidazol-5-one has a molecular weight of 239.36 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-2-(propan-2-ylamino)-1,4-dihydroimidazol-5-one is sourced from PubChem (CID 82998669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).