methyl 3-[4-cyclohexyl-3-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate

C25H37N3O3 — CID 22078022

IUPACmethyl 3-[4-cyclohexyl-3-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate
SMILESCCN1CCc2ccc(N3C(=O)NCC3(CCC(=O)OC)C3CCCCC3)cc2CC1
InChIInChI=1S/C25H37N3O3/c1-3-27-15-12-19-9-10-22(17-20(19)13-16-27)28-24(30)26-18-25(28,14-11-23(29)31-2)21-7-5-4-6-8-21/h9-10,17,21H,3-8,11-16,18H2,1-2H3,(H,26,30)
InChIKeyDWHSAHSZFZSISF-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.91
Rot. Bonds6

About methyl 3-[4-cyclohexyl-3-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate

methyl 3-[4-cyclohexyl-3-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate (PubChem CID 22078022) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is methyl 3-[4-cyclohexyl-3-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-cyclohexyl-3-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate
PubChem CID22078022
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Namemethyl 3-[4-cyclohexyl-3-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate
SMILESCCN1CCc2ccc(N3C(=O)NCC3(CCC(=O)OC)C3CCCCC3)cc2CC1
InChIInChI=1S/C25H37N3O3/c1-3-27-15-12-19-9-10-22(17-20(19)13-16-27)28-24(30)26-18-25(28,14-11-23(29)31-2)21-7-5-4-6-8-21/h9-10,17,21H,3-8,11-16,18H2,1-2H3,(H,26,30)
InChIKeyDWHSAHSZFZSISF-UHFFFAOYSA-N
XLogP3.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-cyclohexyl-3-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate?
The IUPAC name of methyl 3-[4-cyclohexyl-3-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate (CID 22078022) is methyl 3-[4-cyclohexyl-3-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[4-cyclohexyl-3-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate?
The canonical SMILES for methyl 3-[4-cyclohexyl-3-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate is CCN1CCc2ccc(N3C(=O)NCC3(CCC(=O)OC)C3CCCCC3)cc2CC1.
What is the InChIKey of methyl 3-[4-cyclohexyl-3-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate?
The InChIKey is DWHSAHSZFZSISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-3-27-15-12-19-9-10-22(17-20(19)13-16-27)28-24(30)26-18-25(28,14-11-23(29)31-2)21-7-5-4-6-8-21/h9-10,17,21H,3-8,11-16,18H2,1-2H3,(H,26,30).
What are the key properties of methyl 3-[4-cyclohexyl-3-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate?
methyl 3-[4-cyclohexyl-3-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate has a molecular weight of 427.59 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-cyclohexyl-3-(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate is sourced from PubChem (CID 22078022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).