1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione

C15H29N3O2 — CID 64968681

IUPAC1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CCN(CCCCN(C)C)C1=O
InChIInChI=1S/C15H29N3O2/c1-5-15(6-2)14(20)18(12-9-13(19)16-15)11-8-7-10-17(3)4/h5-12H2,1-4H3,(H,16,19)
InChIKeyBVFSZAQJEKYGHP-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.24
Rot. Bonds7

About 1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione

1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione (PubChem CID 64968681) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione
PubChem CID64968681
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Name1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CCN(CCCCN(C)C)C1=O
InChIInChI=1S/C15H29N3O2/c1-5-15(6-2)14(20)18(12-9-13(19)16-15)11-8-7-10-17(3)4/h5-12H2,1-4H3,(H,16,19)
InChIKeyBVFSZAQJEKYGHP-UHFFFAOYSA-N
XLogP1.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-diethyl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
CID 115327206
3,3-diethyl-1-[(E)-pent-3-enyl]-1,4-diazepane-2,5-dione
CID 113466165
3,3-diethyl-1-(2-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione
CID 64964114
3,3-diethyl-1-(2-propan-2-yloxyethyl)-1,4-diazepane-2,5-dione
CID 64882509
3,3-diethyl-1-(2-thiophen-3-ylethyl)-1,4-diazepane-2,5-dione
CID 64883852
1-[4-(dimethylamino)butyl]piperidine-2,4-dione
CID 79516662
3,3-diethyl-1-(2-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
CID 113466958
3,3-diethyl-1-(4-methylpentyl)piperazine-2,5-dione
CID 64969958
1-[3-(dimethylamino)propyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64960108
3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione
CID 106210859
1-cyclopentyl-3,3-diethyl-1,4-diazepane-2,5-dione
CID 64958518
3,3-diethyl-1-(oxan-4-yl)-1,4-diazepane-2,5-dione
CID 64960815

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione (CID 64968681) is 1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione is CCC1(CC)NC(=O)CCN(CCCCN(C)C)C1=O.
What is the InChIKey of 1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione?
The InChIKey is BVFSZAQJEKYGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-5-15(6-2)14(20)18(12-9-13(19)16-15)11-8-7-10-17(3)4/h5-12H2,1-4H3,(H,16,19).
What are the key properties of 1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione?
1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione has a molecular weight of 283.42 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)butyl]-3,3-diethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64968681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).