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

C23H34N4O3 — CID 70103829

IUPACmethyl 2-[[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetate
SMILESCOC(=O)CNC1CCC(N2CCN(c3ccc4c(c3)CCN(C)CC4)C2=O)CC1
InChIInChI=1S/C23H34N4O3/c1-25-11-9-17-3-6-21(15-18(17)10-12-25)27-14-13-26(23(27)29)20-7-4-19(5-8-20)24-16-22(28)30-2/h3,6,15,19-20,24H,4-5,7-14,16H2,1-2H3
InChIKeyPBKHGPKOVKXGEI-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.03
Rot. Bonds5

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

methyl 2-[[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetate (PubChem CID 70103829) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is methyl 2-[[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetate
PubChem CID70103829
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Namemethyl 2-[[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetate
SMILESCOC(=O)CNC1CCC(N2CCN(c3ccc4c(c3)CCN(C)CC4)C2=O)CC1
InChIInChI=1S/C23H34N4O3/c1-25-11-9-17-3-6-21(15-18(17)10-12-25)27-14-13-26(23(27)29)20-7-4-19(5-8-20)24-16-22(28)30-2/h3,6,15,19-20,24H,4-5,7-14,16H2,1-2H3
InChIKeyPBKHGPKOVKXGEI-UHFFFAOYSA-N
XLogP2.03
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetate 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 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate
CID 139763854
methyl 3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 18943654
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 4-[3-[6-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxoimidazolidin-1-yl]cyclohexane-1-carboxylate
CID 21308191
2-[butylsulfonyl-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetic acid
CID 70103849
methyl 3-[1-cyclohexyl-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-4-yl]propanoate
CID 67624865
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
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
3-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]propanoic acid;hydrochloride
CID 70086037
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
3-[[2-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]acetyl]amino]propanoic acid
CID 70103176

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetate (CID 70103829) is methyl 2-[[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetate is COC(=O)CNC1CCC(N2CCN(c3ccc4c(c3)CCN(C)CC4)C2=O)CC1.
What is the InChIKey of methyl 2-[[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetate?
The InChIKey is PBKHGPKOVKXGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-25-11-9-17-3-6-21(15-18(17)10-12-25)27-14-13-26(23(27)29)20-7-4-19(5-8-20)24-16-22(28)30-2/h3,6,15,19-20,24H,4-5,7-14,16H2,1-2H3.
What are the key properties of methyl 2-[[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetate?
methyl 2-[[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetate has a molecular weight of 414.55 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetate is sourced from PubChem (CID 70103829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).