5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione

C16H22N4O2 — CID 119921166

IUPAC5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCN2CCNCc3ccccc32)C1=O
InChIInChI=1S/C16H22N4O2/c1-16(2)14(21)20(15(22)18-16)10-9-19-8-7-17-11-12-5-3-4-6-13(12)19/h3-6,17H,7-11H2,1-2H3,(H,18,22)
InChIKeyALCNPBWIJVWHNH-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.93
Rot. Bonds3

About 5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione

5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione (PubChem CID 119921166) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione
PubChem CID119921166
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CCN2CCNCc3ccccc32)C1=O
InChIInChI=1S/C16H22N4O2/c1-16(2)14(21)20(15(22)18-16)10-9-19-8-7-17-11-12-5-3-4-6-13(12)19/h3-6,17H,7-11H2,1-2H3,(H,18,22)
InChIKeyALCNPBWIJVWHNH-UHFFFAOYSA-N
XLogP0.93
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione;hydrochloride
CID 119921165
1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101061
2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanol;dihydrochloride
CID 22238015
2,2-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanoic acid
CID 79621763
1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 81114013
N-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]acetamide
CID 63101501
1-(2-propylsulfonylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 103815443
N,N-dimethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide
CID 63101352
1-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 103815442
1-(2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101229
2-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
CID 119921121
2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile
CID 65255369

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione (CID 119921166) is 5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione is CC1(C)NC(=O)N(CCN2CCNCc3ccccc32)C1=O.
What is the InChIKey of 5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione?
The InChIKey is ALCNPBWIJVWHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-16(2)14(21)20(15(22)18-16)10-9-19-8-7-17-11-12-5-3-4-6-13(12)19/h3-6,17H,7-11H2,1-2H3,(H,18,22).
What are the key properties of 5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione?
5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione has a molecular weight of 302.38 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 119921166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).