4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one

C11H21N3O2 — CID 65366124

IUPAC4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one
SMILESCCNCC(C)C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C11H21N3O2/c1-3-12-7-9(2)11(16)14-6-4-5-13-10(15)8-14/h9,12H,3-8H2,1-2H3,(H,13,15)
InChIKeyXHUZVNRSVUXBJR-UHFFFAOYSA-N
MW227.31 g/mol
LogP-0.42
Rot. Bonds4

About 4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one

4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one (PubChem CID 65366124) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one
PubChem CID65366124
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one
SMILESCCNCC(C)C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C11H21N3O2/c1-3-12-7-9(2)11(16)14-6-4-5-13-10(15)8-14/h9,12H,3-8H2,1-2H3,(H,13,15)
InChIKeyXHUZVNRSVUXBJR-UHFFFAOYSA-N
XLogP-0.42
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one (CID 65366124) is 4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one is CCNCC(C)C(=O)N1CCCNC(=O)C1.
What is the InChIKey of 4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one?
The InChIKey is XHUZVNRSVUXBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-3-12-7-9(2)11(16)14-6-4-5-13-10(15)8-14/h9,12H,3-8H2,1-2H3,(H,13,15).
What are the key properties of 4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one?
4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one has a molecular weight of 227.31 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylamino)-2-methylpropanoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65366124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).