5-cyclohexyl-3-[2-(2,4-diaminocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione

C20H28N4O3 — CID 138510297

IUPAC5-cyclohexyl-3-[2-(2,4-diaminocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione
SMILESCN1C(=O)N(CC(=O)C2=C(N)C=C(N)CC=C2)C(=O)C1(C)C1CCCCC1
InChIInChI=1S/C20H28N4O3/c1-20(13-7-4-3-5-8-13)18(26)24(19(27)23(20)2)12-17(25)15-10-6-9-14(21)11-16(15)22/h6,10-11,13H,3-5,7-9,12,21-22H2,1-2H3
InChIKeyDVMJZBITHDDFKL-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.80
Rot. Bonds4

About 5-cyclohexyl-3-[2-(2,4-diaminocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione

5-cyclohexyl-3-[2-(2,4-diaminocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione (PubChem CID 138510297) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 5-cyclohexyl-3-[2-(2,4-diaminocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-cyclohexyl-3-[2-(2,4-diaminocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione
PubChem CID138510297
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name5-cyclohexyl-3-[2-(2,4-diaminocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione
SMILESCN1C(=O)N(CC(=O)C2=C(N)C=C(N)CC=C2)C(=O)C1(C)C1CCCCC1
InChIInChI=1S/C20H28N4O3/c1-20(13-7-4-3-5-8-13)18(26)24(19(27)23(20)2)12-17(25)15-10-6-9-14(21)11-16(15)22/h6,10-11,13H,3-5,7-9,12,21-22H2,1-2H3
InChIKeyDVMJZBITHDDFKL-UHFFFAOYSA-N
XLogP1.80
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3-[2-(2,4-diaminocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 5-cyclohexyl-3-[2-(2,4-diaminocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione (CID 138510297) is 5-cyclohexyl-3-[2-(2,4-diaminocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 5-cyclohexyl-3-[2-(2,4-diaminocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 5-cyclohexyl-3-[2-(2,4-diaminocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione is CN1C(=O)N(CC(=O)C2=C(N)C=C(N)CC=C2)C(=O)C1(C)C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-3-[2-(2,4-diaminocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione?
The InChIKey is DVMJZBITHDDFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-20(13-7-4-3-5-8-13)18(26)24(19(27)23(20)2)12-17(25)15-10-6-9-14(21)11-16(15)22/h6,10-11,13H,3-5,7-9,12,21-22H2,1-2H3.
What are the key properties of 5-cyclohexyl-3-[2-(2,4-diaminocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione?
5-cyclohexyl-3-[2-(2,4-diaminocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione has a molecular weight of 372.47 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3-[2-(2,4-diaminocyclohepta-1,3,6-trien-1-yl)-2-oxoethyl]-1,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 138510297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).