2-amino-3,3-dimethyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one

C14H27N3O2 — CID 76894010

IUPAC2-amino-3,3-dimethyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C(N)C(C)(C)C)CC1
InChIInChI=1S/C14H27N3O2/c1-5-11(18)16-7-6-8-17(10-9-16)13(19)12(15)14(2,3)4/h12H,5-10,15H2,1-4H3
InChIKeyDFMWQAILGICBBK-UHFFFAOYSA-N
MW269.39 g/mol
LogP0.83
Rot. Bonds2

About 2-amino-3,3-dimethyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one

2-amino-3,3-dimethyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one (PubChem CID 76894010) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-amino-3,3-dimethyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-3,3-dimethyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
PubChem CID76894010
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name2-amino-3,3-dimethyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C(N)C(C)(C)C)CC1
InChIInChI=1S/C14H27N3O2/c1-5-11(18)16-7-6-8-17(10-9-16)13(19)12(15)14(2,3)4/h12H,5-10,15H2,1-4H3
InChIKeyDFMWQAILGICBBK-UHFFFAOYSA-N
XLogP0.83
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-dimethyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one?
The IUPAC name of 2-amino-3,3-dimethyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one (CID 76894010) is 2-amino-3,3-dimethyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one.
What is the SMILES notation for 2-amino-3,3-dimethyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one?
The canonical SMILES for 2-amino-3,3-dimethyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one is CCC(=O)N1CCCN(C(=O)C(N)C(C)(C)C)CC1.
What is the InChIKey of 2-amino-3,3-dimethyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one?
The InChIKey is DFMWQAILGICBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-5-11(18)16-7-6-8-17(10-9-16)13(19)12(15)14(2,3)4/h12H,5-10,15H2,1-4H3.
What are the key properties of 2-amino-3,3-dimethyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one?
2-amino-3,3-dimethyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one has a molecular weight of 269.39 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-dimethyl-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one is sourced from PubChem (CID 76894010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).