3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione

C14H19N3O2 — CID 64882035

IUPAC3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C)(C)C(=O)N1Cc1ccncc1
InChIInChI=1S/C14H19N3O2/c1-10-8-12(18)16-14(2,3)13(19)17(10)9-11-4-6-15-7-5-11/h4-7,10H,8-9H2,1-3H3,(H,16,18)
InChIKeyGTPGVRCIDPLBED-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.10
Rot. Bonds2

About 3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione

3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione (PubChem CID 64882035) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione
PubChem CID64882035
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C)(C)C(=O)N1Cc1ccncc1
InChIInChI=1S/C14H19N3O2/c1-10-8-12(18)16-14(2,3)13(19)17(10)9-11-4-6-15-7-5-11/h4-7,10H,8-9H2,1-3H3,(H,16,18)
InChIKeyGTPGVRCIDPLBED-UHFFFAOYSA-N
XLogP1.10
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione (CID 64882035) is 3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione is CC1CC(=O)NC(C)(C)C(=O)N1Cc1ccncc1.
What is the InChIKey of 3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione?
The InChIKey is GTPGVRCIDPLBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10-8-12(18)16-14(2,3)13(19)17(10)9-11-4-6-15-7-5-11/h4-7,10H,8-9H2,1-3H3,(H,16,18).
What are the key properties of 3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione?
3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione has a molecular weight of 261.32 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).