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

C25H31N3O3 — CID 18943465

IUPACpropan-2-yl 3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoate
SMILESCC(C)OC(=O)CCc1ccc(N2CCN(c3ccc4c(c3)CCNCC4)C2=O)cc1
InChIInChI=1S/C25H31N3O3/c1-18(2)31-24(29)10-5-19-3-7-22(8-4-19)27-15-16-28(25(27)30)23-9-6-20-11-13-26-14-12-21(20)17-23/h3-4,6-9,17-18,26H,5,10-16H2,1-2H3
InChIKeyCXSUKWAWOLVOQO-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.71
Rot. Bonds6

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

propan-2-yl 3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoate (PubChem CID 18943465) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is propan-2-yl 3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoate
PubChem CID18943465
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Namepropan-2-yl 3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoate
SMILESCC(C)OC(=O)CCc1ccc(N2CCN(c3ccc4c(c3)CCNCC4)C2=O)cc1
InChIInChI=1S/C25H31N3O3/c1-18(2)31-24(29)10-5-19-3-7-22(8-4-19)27-15-16-28(25(27)30)23-9-6-20-11-13-26-14-12-21(20)17-23/h3-4,6-9,17-18,26H,5,10-16H2,1-2H3
InChIKeyCXSUKWAWOLVOQO-UHFFFAOYSA-N
XLogP3.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoate?
The IUPAC name of propan-2-yl 3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoate (CID 18943465) is propan-2-yl 3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoate.
What is the SMILES notation for propan-2-yl 3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoate?
The canonical SMILES for propan-2-yl 3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoate is CC(C)OC(=O)CCc1ccc(N2CCN(c3ccc4c(c3)CCNCC4)C2=O)cc1.
What is the InChIKey of propan-2-yl 3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoate?
The InChIKey is CXSUKWAWOLVOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18(2)31-24(29)10-5-19-3-7-22(8-4-19)27-15-16-28(25(27)30)23-9-6-20-11-13-26-14-12-21(20)17-23/h3-4,6-9,17-18,26H,5,10-16H2,1-2H3.
What are the key properties of propan-2-yl 3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoate?
propan-2-yl 3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoate has a molecular weight of 421.54 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoate is sourced from PubChem (CID 18943465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).