7-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

C21H29N5O2 — CID 70656915

IUPAC7-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CNCc3cc(C)n(C)n3)ccc21
InChIInChI=1S/C21H29N5O2/c1-7-26-17-9-8-15(12-22-13-16-10-14(2)25(6)23-16)11-18(17)24(5)19(27)21(3,4)20(26)28/h8-11,22H,7,12-13H2,1-6H3
InChIKeyRZSYMSJJJDDKKP-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.37
Rot. Bonds5

About 7-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

7-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 70656915) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 7-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID70656915
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name7-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CNCc3cc(C)n(C)n3)ccc21
InChIInChI=1S/C21H29N5O2/c1-7-26-17-9-8-15(12-22-13-16-10-14(2)25(6)23-16)11-18(17)24(5)19(27)21(3,4)20(26)28/h8-11,22H,7,12-13H2,1-6H3
InChIKeyRZSYMSJJJDDKKP-UHFFFAOYSA-N
XLogP2.37
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3,3,5-trimethyl-7-[4-(pyridin-4-ylmethylamino)butyl]-1,5-benzodiazepine-2,4-dione
CID 70656704
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
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-[[(1-methylindazol-3-yl)methyl-(2-pyridin-3-ylethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione;dihydrochloride
CID 70656488
7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(2,6-dimethyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride
CID 70656833
7-[[(2,5-dimethylpyrazol-3-yl)methyl-[2-(4-methyl-3-pyridinyl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione;trihydrochloride
CID 70656993
7-(2-aminoethoxy)-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
CID 68674356
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
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
7-[[bis[2-(2-methyl-4-oxofuro[3,2-c]pyridin-5-yl)ethyl]amino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
CID 70657177
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
tert-butyl N-[(1-ethyl-3,3,5-trimethyl-2,4-dioxo-1,5-benzodiazepin-7-yl)methyl]-N-[(6-methoxy-2-methyl-3-pyridinyl)methyl]carbamate
CID 70657550

Frequently Asked Questions

What is the IUPAC name of 7-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 70656915) is 7-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CNCc3cc(C)n(C)n3)ccc21.
What is the InChIKey of 7-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is RZSYMSJJJDDKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-7-26-17-9-8-15(12-22-13-16-10-14(2)25(6)23-16)11-18(17)24(5)19(27)21(3,4)20(26)28/h8-11,22H,7,12-13H2,1-6H3.
What are the key properties of 7-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
7-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 383.50 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70656915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).