N-[4-(dimethylamino)phenyl]-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide

C20H22N4O3 — CID 653857

IUPACN-[4-(dimethylamino)phenyl]-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide
SMILESCN1CC(=O)N(CC(=O)Nc2ccc(N(C)C)cc2)c2ccccc2C1=O
InChIInChI=1S/C20H22N4O3/c1-22(2)15-10-8-14(9-11-15)21-18(25)12-24-17-7-5-4-6-16(17)20(27)23(3)13-19(24)26/h4-11H,12-13H2,1-3H3,(H,21,25)
InChIKeyTVABQIVFBGKXRG-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.81
Rot. Bonds4

About N-[4-(dimethylamino)phenyl]-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide

N-[4-(dimethylamino)phenyl]-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide (PubChem CID 653857) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide
PubChem CID653857
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC NameN-[4-(dimethylamino)phenyl]-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide
SMILESCN1CC(=O)N(CC(=O)Nc2ccc(N(C)C)cc2)c2ccccc2C1=O
InChIInChI=1S/C20H22N4O3/c1-22(2)15-10-8-14(9-11-15)21-18(25)12-24-17-7-5-4-6-16(17)20(27)23(3)13-19(24)26/h4-11H,12-13H2,1-3H3,(H,21,25)
InChIKeyTVABQIVFBGKXRG-UHFFFAOYSA-N
XLogP1.81
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[4-(dimethylamino)phenyl]-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide (CID 653857) is N-[4-(dimethylamino)phenyl]-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide is CN1CC(=O)N(CC(=O)Nc2ccc(N(C)C)cc2)c2ccccc2C1=O.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide?
The InChIKey is TVABQIVFBGKXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-22(2)15-10-8-14(9-11-15)21-18(25)12-24-17-7-5-4-6-16(17)20(27)23(3)13-19(24)26/h4-11H,12-13H2,1-3H3,(H,21,25).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide?
N-[4-(dimethylamino)phenyl]-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide has a molecular weight of 366.42 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)acetamide is sourced from PubChem (CID 653857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).