1-(1,4-diazepan-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione

C13H23N3O2 — CID 43145068

IUPAC1-(1,4-diazepan-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
SMILESCC1CCCN(C(=O)C(=O)N2CCCNCC2)C1
InChIInChI=1S/C13H23N3O2/c1-11-4-2-7-16(10-11)13(18)12(17)15-8-3-5-14-6-9-15/h11,14H,2-10H2,1H3
InChIKeyZDLGASWFTVNZJI-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.07
Rot. Bonds

About 1-(1,4-diazepan-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione

1-(1,4-diazepan-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione (PubChem CID 43145068) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
PubChem CID43145068
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name1-(1,4-diazepan-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
SMILESCC1CCCN(C(=O)C(=O)N2CCCNCC2)C1
InChIInChI=1S/C13H23N3O2/c1-11-4-2-7-16(10-11)13(18)12(17)15-8-3-5-14-6-9-15/h11,14H,2-10H2,1H3
InChIKeyZDLGASWFTVNZJI-UHFFFAOYSA-N
XLogP0.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione (CID 43145068) is 1-(1,4-diazepan-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione is CC1CCCN(C(=O)C(=O)N2CCCNCC2)C1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione?
The InChIKey is ZDLGASWFTVNZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-11-4-2-7-16(10-11)13(18)12(17)15-8-3-5-14-6-9-15/h11,14H,2-10H2,1H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione?
1-(1,4-diazepan-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione has a molecular weight of 253.35 g/mol, XLogP of 0.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 43145068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).