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

C25H37N3O3 — CID 139763854

IUPACmethyl 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(N2CCN(c3ccc4c(c3)C(C)CN(C)CC4)C2=O)CC1
InChIInChI=1S/C25H37N3O3/c1-18-17-26(2)13-12-20-7-10-22(16-23(18)20)28-15-14-27(25(28)30)21-8-4-19(5-9-21)6-11-24(29)31-3/h7,10,16,18-19,21H,4-6,8-9,11-15,17H2,1-3H3
InChIKeyTUDHQVXJYPATLL-UHFFFAOYSA-N
MW427.59 g/mol
LogP4.03
Rot. Bonds5

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

methyl 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate (PubChem CID 139763854) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is methyl 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate
PubChem CID139763854
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Namemethyl 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(N2CCN(c3ccc4c(c3)C(C)CN(C)CC4)C2=O)CC1
InChIInChI=1S/C25H37N3O3/c1-18-17-26(2)13-12-20-7-10-22(16-23(18)20)28-15-14-27(25(28)30)21-8-4-19(5-9-21)6-11-24(29)31-3/h7,10,16,18-19,21H,4-6,8-9,11-15,17H2,1-3H3
InChIKeyTUDHQVXJYPATLL-UHFFFAOYSA-N
XLogP4.03
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate with MolForge

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Related Compounds

3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride
CID 18943734
methyl 2-[[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetate
CID 70103829
methyl 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride
CID 160631647
ethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride
CID 70104457
methyl 3-[1-cyclohexyl-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate
CID 67624865
3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid
CID 139763870
3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid
CID 70141208
methyl 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 18943654
methyl 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate
CID 21308191
2-[methylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid
CID 70101462
2-[benzenesulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid
CID 70104830
methyl 3-[4-[3-methyl-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-triazol-4-yl]cyclohexyl]propanoate
CID 18943434

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate?
The IUPAC name of methyl 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate (CID 139763854) is methyl 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate is COC(=O)CCC1CCC(N2CCN(c3ccc4c(c3)C(C)CN(C)CC4)C2=O)CC1.
What is the InChIKey of methyl 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate?
The InChIKey is TUDHQVXJYPATLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-18-17-26(2)13-12-20-7-10-22(16-23(18)20)28-15-14-27(25(28)30)21-8-4-19(5-9-21)6-11-24(29)31-3/h7,10,16,18-19,21H,4-6,8-9,11-15,17H2,1-3H3.
What are the key properties of methyl 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate?
methyl 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate has a molecular weight of 427.59 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate is sourced from PubChem (CID 139763854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).