3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride

C17H24ClN3O3 — CID 70086037

IUPAC3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride
SMILESCN1CCc2ccc(N3CCN(CCC(=O)O)C3=O)cc2CC1.Cl
InChIInChI=1S/C17H23N3O3.ClH/c1-18-7-4-13-2-3-15(12-14(13)5-8-18)20-11-10-19(17(20)23)9-6-16(21)22;/h2-3,12H,4-11H2,1H3,(H,21,22);1H
InChIKeyXIGSJTUDHLHIFM-UHFFFAOYSA-N
MW353.85 g/mol
LogP1.86
Rot. Bonds4

About 3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride

3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride (PubChem CID 70086037) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is 3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride
PubChem CID70086037
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Name3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride
SMILESCN1CCc2ccc(N3CCN(CCC(=O)O)C3=O)cc2CC1.Cl
InChIInChI=1S/C17H23N3O3.ClH/c1-18-7-4-13-2-3-15(12-14(13)5-8-18)20-11-10-19(17(20)23)9-6-16(21)22;/h2-3,12H,4-11H2,1H3,(H,21,22);1H
InChIKeyXIGSJTUDHLHIFM-UHFFFAOYSA-N
XLogP1.86
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride (CID 70086037) is 3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride is CN1CCc2ccc(N3CCN(CCC(=O)O)C3=O)cc2CC1.Cl.
What is the InChIKey of 3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride?
The InChIKey is XIGSJTUDHLHIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3.ClH/c1-18-7-4-13-2-3-15(12-14(13)5-8-18)20-11-10-19(17(20)23)9-6-16(21)22;/h2-3,12H,4-11H2,1H3,(H,21,22);1H.
What are the key properties of 3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride?
3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride has a molecular weight of 353.85 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 70086037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).