1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione

C22H28N4O3 — CID 66960486

IUPAC1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)Nc2cc(CNCc3cccnc3COC)ccc21
InChIInChI=1S/C22H28N4O3/c1-5-26-19-9-8-15(11-17(19)25-20(27)22(2,3)21(26)28)12-23-13-16-7-6-10-24-18(16)14-29-4/h6-11,23H,5,12-14H2,1-4H3,(H,25,27)
InChIKeyWBPQTYMRKWZSAX-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.85
Rot. Bonds7

About 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione

1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione (PubChem CID 66960486) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione
PubChem CID66960486
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)Nc2cc(CNCc3cccnc3COC)ccc21
InChIInChI=1S/C22H28N4O3/c1-5-26-19-9-8-15(11-17(19)25-20(27)22(2,3)21(26)28)12-23-13-16-7-6-10-24-18(16)14-29-4/h6-11,23H,5,12-14H2,1-4H3,(H,25,27)
InChIKeyWBPQTYMRKWZSAX-UHFFFAOYSA-N
XLogP2.85
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
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 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione (CID 66960486) is 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)Nc2cc(CNCc3cccnc3COC)ccc21.
What is the InChIKey of 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione?
The InChIKey is WBPQTYMRKWZSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-5-26-19-9-8-15(11-17(19)25-20(27)22(2,3)21(26)28)12-23-13-16-7-6-10-24-18(16)14-29-4/h6-11,23H,5,12-14H2,1-4H3,(H,25,27).
What are the key properties of 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione?
1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione has a molecular weight of 396.49 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[[[2-(methoxymethyl)-3-pyridinyl]methylamino]methyl]-3,3-dimethyl-5H-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 66960486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).