1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

C18H31N3O3 — CID 110807307

IUPAC1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(=O)N1CCC(C(=O)N2CCCN(C(=O)C(C)(C)C)CC2)CC1
InChIInChI=1S/C18H31N3O3/c1-14(22)19-10-6-15(7-11-19)16(23)20-8-5-9-21(13-12-20)17(24)18(2,3)4/h15H,5-13H2,1-4H3
InChIKeyUOADUACBMWTTNM-UHFFFAOYSA-N
MW337.46 g/mol
LogP1.35
Rot. Bonds1

About 1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 110807307) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID110807307
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(=O)N1CCC(C(=O)N2CCCN(C(=O)C(C)(C)C)CC2)CC1
InChIInChI=1S/C18H31N3O3/c1-14(22)19-10-6-15(7-11-19)16(23)20-8-5-9-21(13-12-20)17(24)18(2,3)4/h15H,5-13H2,1-4H3
InChIKeyUOADUACBMWTTNM-UHFFFAOYSA-N
XLogP1.35
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797693
2,2-dimethyl-1-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 55376220
methyl 4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808697
1-[4-[4-(4-acetylpiperazine-1-carbonyl)cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 2375184
1-[4-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 27262291
2,2-dimethyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 44616106
2,2-dimethyl-1-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 94857668
2,2,2-trifluoro-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 110344018
1-[4-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone
CID 63308410
1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2,2-dimethylpropan-1-one
CID 168727093
1-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 55969919
2,2-dimethyl-1-[4-(piperidine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 119281331

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 110807307) is 1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is CC(=O)N1CCC(C(=O)N2CCCN(C(=O)C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is UOADUACBMWTTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-14(22)19-10-6-15(7-11-19)16(23)20-8-5-9-21(13-12-20)17(24)18(2,3)4/h15H,5-13H2,1-4H3.
What are the key properties of 1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 337.46 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 110807307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).