propan-2-yl 3-[2-oxo-4-phenyl-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate

C25H31N3O3 — CID 22077891

IUPACpropan-2-yl 3-[2-oxo-4-phenyl-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate
SMILESCC(C)OC(=O)CCC1(c2ccccc2)CNC(=O)N1c1ccc2c(c1)CCNCC2
InChIInChI=1S/C25H31N3O3/c1-18(2)31-23(29)10-13-25(21-6-4-3-5-7-21)17-27-24(30)28(25)22-9-8-19-11-14-26-15-12-20(19)16-22/h3-9,16,18,26H,10-15,17H2,1-2H3,(H,27,30)
InChIKeyWFEATVIHZCPAKT-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.53
Rot. Bonds6

About propan-2-yl 3-[2-oxo-4-phenyl-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate

propan-2-yl 3-[2-oxo-4-phenyl-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate (PubChem CID 22077891) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is propan-2-yl 3-[2-oxo-4-phenyl-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-oxo-4-phenyl-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate
PubChem CID22077891
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Namepropan-2-yl 3-[2-oxo-4-phenyl-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate
SMILESCC(C)OC(=O)CCC1(c2ccccc2)CNC(=O)N1c1ccc2c(c1)CCNCC2
InChIInChI=1S/C25H31N3O3/c1-18(2)31-23(29)10-13-25(21-6-4-3-5-7-21)17-27-24(30)28(25)22-9-8-19-11-14-26-15-12-20(19)16-22/h3-9,16,18,26H,10-15,17H2,1-2H3,(H,27,30)
InChIKeyWFEATVIHZCPAKT-UHFFFAOYSA-N
XLogP3.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-oxo-4-phenyl-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate?
The IUPAC name of propan-2-yl 3-[2-oxo-4-phenyl-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate (CID 22077891) is propan-2-yl 3-[2-oxo-4-phenyl-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate.
What is the SMILES notation for propan-2-yl 3-[2-oxo-4-phenyl-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate?
The canonical SMILES for propan-2-yl 3-[2-oxo-4-phenyl-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate is CC(C)OC(=O)CCC1(c2ccccc2)CNC(=O)N1c1ccc2c(c1)CCNCC2.
What is the InChIKey of propan-2-yl 3-[2-oxo-4-phenyl-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate?
The InChIKey is WFEATVIHZCPAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18(2)31-23(29)10-13-25(21-6-4-3-5-7-21)17-27-24(30)28(25)22-9-8-19-11-14-26-15-12-20(19)16-22/h3-9,16,18,26H,10-15,17H2,1-2H3,(H,27,30).
What are the key properties of propan-2-yl 3-[2-oxo-4-phenyl-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate?
propan-2-yl 3-[2-oxo-4-phenyl-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate has a molecular weight of 421.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-oxo-4-phenyl-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-4-yl]propanoate is sourced from PubChem (CID 22077891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).