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

C24H32N4O3 — CID 66960919

IUPAC7-[[[2-(ethoxymethyl)-3-pyridinyl]methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCOCc1ncccc1CNCc1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2CC
InChIInChI=1S/C24H32N4O3/c1-6-28-20-11-10-17(13-21(20)27(5)22(29)24(3,4)23(28)30)14-25-15-18-9-8-12-26-19(18)16-31-7-2/h8-13,25H,6-7,14-16H2,1-5H3
InChIKeyHHKQEMRLFKCVAA-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.26
Rot. Bonds8

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

7-[[[2-(ethoxymethyl)-3-pyridinyl]methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 66960919) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 7-[[[2-(ethoxymethyl)-3-pyridinyl]methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[[[2-(ethoxymethyl)-3-pyridinyl]methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID66960919
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name7-[[[2-(ethoxymethyl)-3-pyridinyl]methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCOCc1ncccc1CNCc1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2CC
InChIInChI=1S/C24H32N4O3/c1-6-28-20-11-10-17(13-21(20)27(5)22(29)24(3,4)23(28)30)14-25-15-18-9-8-12-26-19(18)16-31-7-2/h8-13,25H,6-7,14-16H2,1-5H3
InChIKeyHHKQEMRLFKCVAA-UHFFFAOYSA-N
XLogP3.26
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of 7-[[[2-(ethoxymethyl)-3-pyridinyl]methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[[[2-(ethoxymethyl)-3-pyridinyl]methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 66960919) is 7-[[[2-(ethoxymethyl)-3-pyridinyl]methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[[[2-(ethoxymethyl)-3-pyridinyl]methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[[[2-(ethoxymethyl)-3-pyridinyl]methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is CCOCc1ncccc1CNCc1ccc2c(c1)N(C)C(=O)C(C)(C)C(=O)N2CC.
What is the InChIKey of 7-[[[2-(ethoxymethyl)-3-pyridinyl]methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is HHKQEMRLFKCVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-6-28-20-11-10-17(13-21(20)27(5)22(29)24(3,4)23(28)30)14-25-15-18-9-8-12-26-19(18)16-31-7-2/h8-13,25H,6-7,14-16H2,1-5H3.
What are the key properties of 7-[[[2-(ethoxymethyl)-3-pyridinyl]methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
7-[[[2-(ethoxymethyl)-3-pyridinyl]methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 424.55 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[2-(ethoxymethyl)-3-pyridinyl]methylamino]methyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 66960919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).