(2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide

C18H22FN5O4 — CID 124968589

IUPAC(2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide
SMILESCN1CCN(C(=O)c2c[nH]c(=O)[nH]2)C[C@H]1C(=O)NCCOc1cccc(F)c1
InChIInChI=1S/C18H22FN5O4/c1-23-6-7-24(17(26)14-10-21-18(27)22-14)11-15(23)16(25)20-5-8-28-13-4-2-3-12(19)9-13/h2-4,9-10,15H,5-8,11H2,1H3,(H,20,25)(H2,21,22,27)/t15-/m0/s1
InChIKeyJCFHKRZHEPJLJK-HNNXBMFYSA-N
MW391.40 g/mol
LogP-0.21
Rot. Bonds6

About (2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide

(2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide (PubChem CID 124968589) has the molecular formula C18H22FN5O4 and a molecular weight of 391.40 g/mol. Its IUPAC name is (2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide
PubChem CID124968589
Molecular FormulaC18H22FN5O4
Molecular Weight391.40 g/mol
Exact Mass391.17
IUPAC Name(2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide
SMILESCN1CCN(C(=O)c2c[nH]c(=O)[nH]2)C[C@H]1C(=O)NCCOc1cccc(F)c1
InChIInChI=1S/C18H22FN5O4/c1-23-6-7-24(17(26)14-10-21-18(27)22-14)11-15(23)16(25)20-5-8-28-13-4-2-3-12(19)9-13/h2-4,9-10,15H,5-8,11H2,1H3,(H,20,25)(H2,21,22,27)/t15-/m0/s1
InChIKeyJCFHKRZHEPJLJK-HNNXBMFYSA-N
XLogP-0.21
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide
CID 125021648
N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-methyl-1,3-oxazole-4-carbonyl)piperazine-2-carboxamide
CID 110085731
(2R)-N-[2-(3-fluorophenoxy)ethyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 35097802
N-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
CID 110085782
(2R)-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-N-(1,2,3-trimethylindol-5-yl)piperazine-2-carboxamide
CID 124969157
(2R)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide
CID 124941002
ethyl 4-[N-[2-(3-fluorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162981
1-cyclopropyl-N-[2-(3-fluorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42959728
N-[2-(3-fluorophenoxy)ethyl]-4-formylpiperazine-1-carboxamide
CID 112970333
methyl N-[2-(3-fluorophenoxy)ethyl]carbamate
CID 110477679
1-N,4-N-bis[2-(3-fluorophenoxy)ethyl]benzene-1,4-dicarboxamide
CID 166196673
3-[2-[[(2R)-1-methylazepane-2-carbonyl]amino]ethoxy]benzoic acid
CID 124755901

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide (CID 124968589) is (2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide is CN1CCN(C(=O)c2c[nH]c(=O)[nH]2)C[C@H]1C(=O)NCCOc1cccc(F)c1.
What is the InChIKey of (2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide?
The InChIKey is JCFHKRZHEPJLJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22FN5O4/c1-23-6-7-24(17(26)14-10-21-18(27)22-14)11-15(23)16(25)20-5-8-28-13-4-2-3-12(19)9-13/h2-4,9-10,15H,5-8,11H2,1H3,(H,20,25)(H2,21,22,27)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide?
(2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide has a molecular weight of 391.40 g/mol, XLogP of -0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 124968589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).