1,4-bis[2-(diethylamino)ethyl]-6,6-diethyl-1,4-diazepane-5,7-dione

C21H42N4O2 — CID 11971386

IUPAC1,4-bis[2-(diethylamino)ethyl]-6,6-diethyl-1,4-diazepane-5,7-dione
SMILESCCN(CC)CCN1CCN(CCN(CC)CC)C(=O)C(CC)(CC)C1=O
InChIInChI=1S/C21H42N4O2/c1-7-21(8-2)19(26)24(15-13-22(9-3)10-4)17-18-25(20(21)27)16-14-23(11-5)12-6/h7-18H2,1-6H3
InChIKeyYCDOKNLANWDWRP-UHFFFAOYSA-N
MW382.59 g/mol
LogP2.15
Rot. Bonds12

About 1,4-bis[2-(diethylamino)ethyl]-6,6-diethyl-1,4-diazepane-5,7-dione

1,4-bis[2-(diethylamino)ethyl]-6,6-diethyl-1,4-diazepane-5,7-dione (PubChem CID 11971386) has the molecular formula C21H42N4O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is 1,4-bis[2-(diethylamino)ethyl]-6,6-diethyl-1,4-diazepane-5,7-dione.

Molecular Properties

Compound Name1,4-bis[2-(diethylamino)ethyl]-6,6-diethyl-1,4-diazepane-5,7-dione
PubChem CID11971386
Molecular FormulaC21H42N4O2
Molecular Weight382.59 g/mol
Exact Mass382.33
IUPAC Name1,4-bis[2-(diethylamino)ethyl]-6,6-diethyl-1,4-diazepane-5,7-dione
SMILESCCN(CC)CCN1CCN(CCN(CC)CC)C(=O)C(CC)(CC)C1=O
InChIInChI=1S/C21H42N4O2/c1-7-21(8-2)19(26)24(15-13-22(9-3)10-4)17-18-25(20(21)27)16-14-23(11-5)12-6/h7-18H2,1-6H3
InChIKeyYCDOKNLANWDWRP-UHFFFAOYSA-N
XLogP2.15
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.59
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,4-bis[2-(diethylamino)ethyl]-6,6-diethyl-1,4-diazepane-5,7-dione?
The IUPAC name of 1,4-bis[2-(diethylamino)ethyl]-6,6-diethyl-1,4-diazepane-5,7-dione (CID 11971386) is 1,4-bis[2-(diethylamino)ethyl]-6,6-diethyl-1,4-diazepane-5,7-dione.
What is the SMILES notation for 1,4-bis[2-(diethylamino)ethyl]-6,6-diethyl-1,4-diazepane-5,7-dione?
The canonical SMILES for 1,4-bis[2-(diethylamino)ethyl]-6,6-diethyl-1,4-diazepane-5,7-dione is CCN(CC)CCN1CCN(CCN(CC)CC)C(=O)C(CC)(CC)C1=O.
What is the InChIKey of 1,4-bis[2-(diethylamino)ethyl]-6,6-diethyl-1,4-diazepane-5,7-dione?
The InChIKey is YCDOKNLANWDWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O2/c1-7-21(8-2)19(26)24(15-13-22(9-3)10-4)17-18-25(20(21)27)16-14-23(11-5)12-6/h7-18H2,1-6H3.
What are the key properties of 1,4-bis[2-(diethylamino)ethyl]-6,6-diethyl-1,4-diazepane-5,7-dione?
1,4-bis[2-(diethylamino)ethyl]-6,6-diethyl-1,4-diazepane-5,7-dione has a molecular weight of 382.59 g/mol, XLogP of 2.15, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(diethylamino)ethyl]-6,6-diethyl-1,4-diazepane-5,7-dione is sourced from PubChem (CID 11971386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).