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'}

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Related Compounds

Dibenzepin
CID 9419
Dibenzepin Hydrochloride
CID 443945
3-Benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 15649435
Bibn 140
CID 10030021
2-Amino-N-phenylbenzamide
CID 78142
U 17660
CID 26008
5,10-Dihydro-11H-dibenzo(b,e)(1,4)diazepin-11-one
CID 201327
2-amino-N-(1-phenylethyl)benzamide
CID 2797236
(S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide
CID 2817619
4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
CID 3725575
Cyclopeptine
CID 179574
3(4H)-Quinazolineacetamide, 4-oxo-N-phenyl-
CID 742756

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).