4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one

C11H21N3O2 — CID 102888829

IUPAC4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)CC(C)(C)N)CC1=O
InChIInChI=1S/C11H21N3O2/c1-11(2,12)7-9(15)14-6-4-5-13(3)10(16)8-14/h4-8,12H2,1-3H3
InChIKeyRGPLXKDUGUQOOZ-UHFFFAOYSA-N
MW227.31 g/mol
LogP-0.20
Rot. Bonds2

About 4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one

4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102888829) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102888829
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)CC(C)(C)N)CC1=O
InChIInChI=1S/C11H21N3O2/c1-11(2,12)7-9(15)14-6-4-5-13(3)10(16)8-14/h4-8,12H2,1-3H3
InChIKeyRGPLXKDUGUQOOZ-UHFFFAOYSA-N
XLogP-0.20
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one (CID 102888829) is 4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)CC(C)(C)N)CC1=O.
What is the InChIKey of 4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is RGPLXKDUGUQOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-11(2,12)7-9(15)14-6-4-5-13(3)10(16)8-14/h4-8,12H2,1-3H3.
What are the key properties of 4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one?
4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 227.31 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-3-methylbutanoyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).