1-ethyl-3,3,5-trimethyl-7-[4-(pyridin-4-ylmethylamino)butyl]-1,5-benzodiazepine-2,4-dione

C24H32N4O2 — CID 70656704

IUPAC1-ethyl-3,3,5-trimethyl-7-[4-(pyridin-4-ylmethylamino)butyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCCCNCc3ccncc3)ccc21
InChIInChI=1S/C24H32N4O2/c1-5-28-20-10-9-18(8-6-7-13-26-17-19-11-14-25-15-12-19)16-21(20)27(4)22(29)24(2,3)23(28)30/h9-12,14-16,26H,5-8,13,17H2,1-4H3
InChIKeyGLFPDRRPPCWXME-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.55
Rot. Bonds8

About 1-ethyl-3,3,5-trimethyl-7-[4-(pyridin-4-ylmethylamino)butyl]-1,5-benzodiazepine-2,4-dione

1-ethyl-3,3,5-trimethyl-7-[4-(pyridin-4-ylmethylamino)butyl]-1,5-benzodiazepine-2,4-dione (PubChem CID 70656704) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[4-(pyridin-4-ylmethylamino)butyl]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[4-(pyridin-4-ylmethylamino)butyl]-1,5-benzodiazepine-2,4-dione
PubChem CID70656704
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[4-(pyridin-4-ylmethylamino)butyl]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCCCNCc3ccncc3)ccc21
InChIInChI=1S/C24H32N4O2/c1-5-28-20-10-9-18(8-6-7-13-26-17-19-11-14-25-15-12-19)16-21(20)27(4)22(29)24(2,3)23(28)30/h9-12,14-16,26H,5-8,13,17H2,1-4H3
InChIKeyGLFPDRRPPCWXME-UHFFFAOYSA-N
XLogP3.55
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-ethyl-3,3,5-trimethyl-7-[4-(pyridin-4-ylmethylamino)butyl]-1,5-benzodiazepine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-7-[[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl-(pyridin-4-ylmethyl)amino]methyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
CID 66961014
7-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
CID 70656915
ethyl 3-(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)propanoate
CID 66961176
1-ethyl-3,3,5-trimethyl-7-[3-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]propyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride
CID 50991647
1-ethyl-3,3,5-trimethyl-7-[3-[[2-(2-pyridin-3-ylethyl)-3-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;trihydrochloride
CID 68672884
1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-methyl-7-oxofuro[2,3-c]pyridin-6-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione
CID 68673065
1-ethyl-7-[3-[[2-[2-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
CID 68673633
1-ethyl-3,3,5-trimethyl-7-[2-[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(pyridin-4-ylmethyl)amino]ethyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride
CID 50991739
1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(3-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]-4-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione;dihydrochloride
CID 68673505
N-[2-[[2-[3-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)oxy]propyl]-4-pyridinyl]methylamino]ethyl]-N-methylpyridine-3-carboxamide;trihydrochloride
CID 68674279
1-ethyl-7-[3-[[2-[2-(8-methoxyquinolin-2-yl)oxyethyl]-4-pyridinyl]methylamino]propoxy]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
CID 68673747
N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-4-methyl-N-(2-pyridin-3-ylethyl)benzamide
CID 50991553

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[4-(pyridin-4-ylmethylamino)butyl]-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[4-(pyridin-4-ylmethylamino)butyl]-1,5-benzodiazepine-2,4-dione (CID 70656704) is 1-ethyl-3,3,5-trimethyl-7-[4-(pyridin-4-ylmethylamino)butyl]-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[4-(pyridin-4-ylmethylamino)butyl]-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[4-(pyridin-4-ylmethylamino)butyl]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCCCNCc3ccncc3)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[4-(pyridin-4-ylmethylamino)butyl]-1,5-benzodiazepine-2,4-dione?
The InChIKey is GLFPDRRPPCWXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-5-28-20-10-9-18(8-6-7-13-26-17-19-11-14-25-15-12-19)16-21(20)27(4)22(29)24(2,3)23(28)30/h9-12,14-16,26H,5-8,13,17H2,1-4H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[4-(pyridin-4-ylmethylamino)butyl]-1,5-benzodiazepine-2,4-dione?
1-ethyl-3,3,5-trimethyl-7-[4-(pyridin-4-ylmethylamino)butyl]-1,5-benzodiazepine-2,4-dione has a molecular weight of 408.55 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,5-trimethyl-7-[4-(pyridin-4-ylmethylamino)butyl]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70656704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).