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

C19H26N4O4 — CID 70103176

IUPAC3-[[2-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]acetyl]amino]propanoic acid
SMILESCN1CCc2ccc(N3CCN(CC(=O)NCCC(=O)O)C3=O)cc2CC1
InChIInChI=1S/C19H26N4O4/c1-21-8-5-14-2-3-16(12-15(14)6-9-21)23-11-10-22(19(23)27)13-17(24)20-7-4-18(25)26/h2-3,12H,4-11,13H2,1H3,(H,20,24)(H,25,26)
InChIKeyWMYCLJWMWCZDGH-UHFFFAOYSA-N
MW374.44 g/mol
LogP0.55
Rot. Bonds6

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

3-[[2-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]acetyl]amino]propanoic acid (PubChem CID 70103176) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-[[2-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]acetyl]amino]propanoic acid
PubChem CID70103176
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name3-[[2-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]acetyl]amino]propanoic acid
SMILESCN1CCc2ccc(N3CCN(CC(=O)NCCC(=O)O)C3=O)cc2CC1
InChIInChI=1S/C19H26N4O4/c1-21-8-5-14-2-3-16(12-15(14)6-9-21)23-11-10-22(19(23)27)13-17(24)20-7-4-18(25)26/h2-3,12H,4-11,13H2,1H3,(H,20,24)(H,25,26)
InChIKeyWMYCLJWMWCZDGH-UHFFFAOYSA-N
XLogP0.55
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]acetyl]amino]propanoic acid (CID 70103176) is 3-[[2-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]acetyl]amino]propanoic acid is CN1CCc2ccc(N3CCN(CC(=O)NCCC(=O)O)C3=O)cc2CC1.
What is the InChIKey of 3-[[2-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]acetyl]amino]propanoic acid?
The InChIKey is WMYCLJWMWCZDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-21-8-5-14-2-3-16(12-15(14)6-9-21)23-11-10-22(19(23)27)13-17(24)20-7-4-18(25)26/h2-3,12H,4-11,13H2,1H3,(H,20,24)(H,25,26).
What are the key properties of 3-[[2-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]acetyl]amino]propanoic acid?
3-[[2-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]acetyl]amino]propanoic acid has a molecular weight of 374.44 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 70103176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).