1-[4-(1-aminocyclopropanecarbonyl)-1,4-diazepan-1-yl]propan-1-one

C12H21N3O2 — CID 65465983

IUPAC1-[4-(1-aminocyclopropanecarbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C2(N)CC2)CC1
InChIInChI=1S/C12H21N3O2/c1-2-10(16)14-6-3-7-15(9-8-14)11(17)12(13)4-5-12/h2-9,13H2,1H3
InChIKeyFDEVSFLQWGUMLL-UHFFFAOYSA-N
MW239.32 g/mol
LogP-0.05
Rot. Bonds2

About 1-[4-(1-aminocyclopropanecarbonyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(1-aminocyclopropanecarbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 65465983) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-[4-(1-aminocyclopropanecarbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(1-aminocyclopropanecarbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID65465983
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name1-[4-(1-aminocyclopropanecarbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)C2(N)CC2)CC1
InChIInChI=1S/C12H21N3O2/c1-2-10(16)14-6-3-7-15(9-8-14)11(17)12(13)4-5-12/h2-9,13H2,1H3
InChIKeyFDEVSFLQWGUMLL-UHFFFAOYSA-N
XLogP-0.05
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminocyclopropanecarbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(1-aminocyclopropanecarbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 65465983) is 1-[4-(1-aminocyclopropanecarbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(1-aminocyclopropanecarbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(1-aminocyclopropanecarbonyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)C2(N)CC2)CC1.
What is the InChIKey of 1-[4-(1-aminocyclopropanecarbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is FDEVSFLQWGUMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-2-10(16)14-6-3-7-15(9-8-14)11(17)12(13)4-5-12/h2-9,13H2,1H3.
What are the key properties of 1-[4-(1-aminocyclopropanecarbonyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(1-aminocyclopropanecarbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 239.32 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminocyclopropanecarbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 65465983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).