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

C22H29N5O3 — CID 68672715

IUPAC1-ethyl-3,3,5-trimethyl-7-[3-(pyridazin-4-ylmethylamino)propoxy]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnnc3)ccc21
InChIInChI=1S/C22H29N5O3/c1-5-27-18-8-7-17(13-19(18)26(4)20(28)22(2,3)21(27)29)30-12-6-10-23-14-16-9-11-24-25-15-16/h7-9,11,13,15,23H,5-6,10,12,14H2,1-4H3
InChIKeyLPEURSMTPOCHKI-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.39
Rot. Bonds8

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

1-ethyl-3,3,5-trimethyl-7-[3-(pyridazin-4-ylmethylamino)propoxy]-1,5-benzodiazepine-2,4-dione (PubChem CID 68672715) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[3-(pyridazin-4-ylmethylamino)propoxy]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[3-(pyridazin-4-ylmethylamino)propoxy]-1,5-benzodiazepine-2,4-dione
PubChem CID68672715
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[3-(pyridazin-4-ylmethylamino)propoxy]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnnc3)ccc21
InChIInChI=1S/C22H29N5O3/c1-5-27-18-8-7-17(13-19(18)26(4)20(28)22(2,3)21(27)29)30-12-6-10-23-14-16-9-11-24-25-15-16/h7-9,11,13,15,23H,5-6,10,12,14H2,1-4H3
InChIKeyLPEURSMTPOCHKI-UHFFFAOYSA-N
XLogP2.39
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-(pyridazin-4-ylmethylamino)propoxy]-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-(pyridazin-4-ylmethylamino)propoxy]-1,5-benzodiazepine-2,4-dione (CID 68672715) is 1-ethyl-3,3,5-trimethyl-7-[3-(pyridazin-4-ylmethylamino)propoxy]-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[3-(pyridazin-4-ylmethylamino)propoxy]-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[3-(pyridazin-4-ylmethylamino)propoxy]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3ccnnc3)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[3-(pyridazin-4-ylmethylamino)propoxy]-1,5-benzodiazepine-2,4-dione?
The InChIKey is LPEURSMTPOCHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-5-27-18-8-7-17(13-19(18)26(4)20(28)22(2,3)21(27)29)30-12-6-10-23-14-16-9-11-24-25-15-16/h7-9,11,13,15,23H,5-6,10,12,14H2,1-4H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[3-(pyridazin-4-ylmethylamino)propoxy]-1,5-benzodiazepine-2,4-dione?
1-ethyl-3,3,5-trimethyl-7-[3-(pyridazin-4-ylmethylamino)propoxy]-1,5-benzodiazepine-2,4-dione has a molecular weight of 411.51 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,5-trimethyl-7-[3-(pyridazin-4-ylmethylamino)propoxy]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68672715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).