1-[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)azetidin-1-yl]ethanone

C15H27N3O2 — CID 91597919

IUPAC1-[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)azetidin-1-yl]ethanone
SMILESCCC(C)N1CCCN(C(=O)C2CN(C(C)=O)C2)CC1
InChIInChI=1S/C15H27N3O2/c1-4-12(2)16-6-5-7-17(9-8-16)15(20)14-10-18(11-14)13(3)19/h12,14H,4-11H2,1-3H3
InChIKeyJJUPJBTVIIUVMG-UHFFFAOYSA-N
MW281.40 g/mol
LogP0.80
Rot. Bonds3

About 1-[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)azetidin-1-yl]ethanone

1-[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)azetidin-1-yl]ethanone (PubChem CID 91597919) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)azetidin-1-yl]ethanone
PubChem CID91597919
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name1-[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)azetidin-1-yl]ethanone
SMILESCCC(C)N1CCCN(C(=O)C2CN(C(C)=O)C2)CC1
InChIInChI=1S/C15H27N3O2/c1-4-12(2)16-6-5-7-17(9-8-16)15(20)14-10-18(11-14)13(3)19/h12,14H,4-11H2,1-3H3
InChIKeyJJUPJBTVIIUVMG-UHFFFAOYSA-N
XLogP0.80
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-acetylazetidine-3-carbonyl)piperazin-1-yl]ethanone
CID 90512375
4-butan-2-ylpiperazine-1-carbonyl chloride
CID 79887170
(4-aminocyclopent-2-en-1-yl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 79207806
1-[4-(1-acetylpiperidine-3-carbonyl)piperazin-1-yl]ethanone
CID 110686076
[4-(1-aminopropan-2-yl)piperazin-1-yl]-cycloheptylmethanone
CID 63337316
[4-(1-aminopropan-2-yl)piperazin-1-yl]-cyclohexylmethanone
CID 63337916
1-[4-[4-(4-hydroxyphenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone
CID 82958265
(3-amino-2-methylcyclohexyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62783543
propane;1-pyrrolidin-1-ylethanone
CID 143432619
1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone
CID 75520090
1-[4-[4-(4-acetylpiperazine-1-carbonyl)cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 2375184
2-(4-aminocyclohexyl)-1-(4-butan-2-ylpiperazin-1-yl)ethanone
CID 62783542

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)azetidin-1-yl]ethanone (CID 91597919) is 1-[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)azetidin-1-yl]ethanone is CCC(C)N1CCCN(C(=O)C2CN(C(C)=O)C2)CC1.
What is the InChIKey of 1-[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)azetidin-1-yl]ethanone?
The InChIKey is JJUPJBTVIIUVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-4-12(2)16-6-5-7-17(9-8-16)15(20)14-10-18(11-14)13(3)19/h12,14H,4-11H2,1-3H3.
What are the key properties of 1-[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)azetidin-1-yl]ethanone?
1-[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)azetidin-1-yl]ethanone has a molecular weight of 281.40 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-butan-2-yl-1,4-diazepane-1-carbonyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 91597919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).