1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-aminocyclohexyl)propan-1-one

C16H29N3O2 — CID 80694908

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-aminocyclohexyl)propan-1-one
SMILESCC(=O)N1CCCN(C(=O)CCC2CCCC(N)C2)CC1
InChIInChI=1S/C16H29N3O2/c1-13(20)18-8-3-9-19(11-10-18)16(21)7-6-14-4-2-5-15(17)12-14/h14-15H,2-12,17H2,1H3
InChIKeyVKNFRCVCTAKLIR-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.36
Rot. Bonds3

About 1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-aminocyclohexyl)propan-1-one

1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-aminocyclohexyl)propan-1-one (PubChem CID 80694908) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-aminocyclohexyl)propan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-aminocyclohexyl)propan-1-one
PubChem CID80694908
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-aminocyclohexyl)propan-1-one
SMILESCC(=O)N1CCCN(C(=O)CCC2CCCC(N)C2)CC1
InChIInChI=1S/C16H29N3O2/c1-13(20)18-8-3-9-19(11-10-18)16(21)7-6-14-4-2-5-15(17)12-14/h14-15H,2-12,17H2,1H3
InChIKeyVKNFRCVCTAKLIR-UHFFFAOYSA-N
XLogP1.36
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-2-(3-aminocyclohexyl)ethanone
CID 62782273
3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 5202328
3-(3-aminocyclohexyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]propan-1-one
CID 80701437
4-(3-cyclopentylpropanoyl)-1,4-diazepane-1-carboxamide
CID 143680696
1-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 128927567
2-[3-(3-aminocyclohexyl)propanoyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82858605
1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 119715746
1-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 120985208
4-(3-cyclohexylpropanoyl)-1,4-diazepane-1-carboxylic acid
CID 67493280
3-(3-aminocyclohexyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 80700737
1-[(3R)-3-aminopiperidin-1-yl]-3-cyclohexylpropan-1-one
CID 102978602
1-[4-[(1S,3R)-3-aminocyclohexyl]piperazin-1-yl]ethanone
CID 169448440

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-aminocyclohexyl)propan-1-one?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-aminocyclohexyl)propan-1-one (CID 80694908) is 1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-aminocyclohexyl)propan-1-one.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-aminocyclohexyl)propan-1-one?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-aminocyclohexyl)propan-1-one is CC(=O)N1CCCN(C(=O)CCC2CCCC(N)C2)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-aminocyclohexyl)propan-1-one?
The InChIKey is VKNFRCVCTAKLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-13(20)18-8-3-9-19(11-10-18)16(21)7-6-14-4-2-5-15(17)12-14/h14-15H,2-12,17H2,1H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-aminocyclohexyl)propan-1-one?
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-aminocyclohexyl)propan-1-one has a molecular weight of 295.43 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-aminocyclohexyl)propan-1-one is sourced from PubChem (CID 80694908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).