1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoyl]imidazolidin-2-one

C14H17N3O4 — CID 31877165

IUPAC1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoyl]imidazolidin-2-one
SMILESC[C@H](Nc1ccc2c(c1)OCCO2)C(=O)N1CCNC1=O
InChIInChI=1S/C14H17N3O4/c1-9(13(18)17-5-4-15-14(17)19)16-10-2-3-11-12(8-10)21-7-6-20-11/h2-3,8-9,16H,4-7H2,1H3,(H,15,19)/t9-/m0/s1
InChIKeyNBINYUPTUWLDMX-VIFPVBQESA-N
MW291.31 g/mol
LogP0.81
Rot. Bonds3

About 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoyl]imidazolidin-2-one

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoyl]imidazolidin-2-one (PubChem CID 31877165) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoyl]imidazolidin-2-one
PubChem CID31877165
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoyl]imidazolidin-2-one
SMILESC[C@H](Nc1ccc2c(c1)OCCO2)C(=O)N1CCNC1=O
InChIInChI=1S/C14H17N3O4/c1-9(13(18)17-5-4-15-14(17)19)16-10-2-3-11-12(8-10)21-7-6-20-11/h2-3,8-9,16H,4-7H2,1H3,(H,15,19)/t9-/m0/s1
InChIKeyNBINYUPTUWLDMX-VIFPVBQESA-N
XLogP0.81
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-(2,3-dihydro-1-benzofuran-5-ylamino)propanoyl]imidazolidin-2-one
CID 35625729
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 7830463
1-[2-(2,3-dihydro-1H-inden-5-ylamino)propanoyl]imidazolidin-2-one
CID 47010805
1-[2-(4-phenylanilino)propanoyl]imidazolidin-2-one
CID 47010755
1-[2-(3-chloro-4-methoxyanilino)propanoyl]imidazolidin-2-one
CID 18097375
1-[(2S)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propanoyl]imidazolidin-2-one
CID 39975466
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
CID 22592459
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 4877660
1-[2-[4-methoxy-3-(4-methoxyphenoxy)anilino]propanoyl]imidazolidin-2-one
CID 24624045
(2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7509416
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propylpropanamide
CID 43086701
1-[2-(3-benzyl-4-methoxyanilino)propanoyl]imidazolidin-2-one
CID 24561870

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoyl]imidazolidin-2-one?
The IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoyl]imidazolidin-2-one (CID 31877165) is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoyl]imidazolidin-2-one is C[C@H](Nc1ccc2c(c1)OCCO2)C(=O)N1CCNC1=O.
What is the InChIKey of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoyl]imidazolidin-2-one?
The InChIKey is NBINYUPTUWLDMX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9(13(18)17-5-4-15-14(17)19)16-10-2-3-11-12(8-10)21-7-6-20-11/h2-3,8-9,16H,4-7H2,1H3,(H,15,19)/t9-/m0/s1.
What are the key properties of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoyl]imidazolidin-2-one?
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoyl]imidazolidin-2-one has a molecular weight of 291.31 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoyl]imidazolidin-2-one is sourced from PubChem (CID 31877165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).