3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one

C13H27N3O — CID 60851640

IUPAC3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCN1CCCN(C(=O)CCNC(C)(C)C)CC1
InChIInChI=1S/C13H27N3O/c1-13(2,3)14-7-6-12(17)16-9-5-8-15(4)10-11-16/h14H,5-11H2,1-4H3
InChIKeyMCPYRHZYNCHNJW-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.93
Rot. Bonds3

About 3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one

3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 60851640) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID60851640
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCN1CCCN(C(=O)CCNC(C)(C)C)CC1
InChIInChI=1S/C13H27N3O/c1-13(2,3)14-7-6-12(17)16-9-5-8-15(4)10-11-16/h14H,5-11H2,1-4H3
InChIKeyMCPYRHZYNCHNJW-UHFFFAOYSA-N
XLogP0.93
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-(tert-butylamino)propan-1-one
CID 60894223
1-[4-[3-(tert-butylamino)propanoyl]piperazin-1-yl]-4,4-dimethylpentan-1-one
CID 167119689
3-(tert-butylamino)-1-(4-tert-butylpiperazin-1-yl)propan-1-one
CID 61430295
3-(tert-butylamino)-1-(4-propylpiperazin-1-yl)propan-1-one
CID 60849525
4-[3-(tert-butylamino)propanoyl]piperazine-1-sulfonamide
CID 54916794
6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 43447207
3-(tert-butylamino)-1-(4-ethylpiperidin-1-yl)propan-1-one
CID 54873639
2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
CID 65297555
3-(tert-butylamino)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 94896146
[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamoyl pyrrolidine-1-carboxylate
CID 177056629
(2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride
CID 119849543
4-(methylamino)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 60840946

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one (CID 60851640) is 3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one is CN1CCCN(C(=O)CCNC(C)(C)C)CC1.
What is the InChIKey of 3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is MCPYRHZYNCHNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-13(2,3)14-7-6-12(17)16-9-5-8-15(4)10-11-16/h14H,5-11H2,1-4H3.
What are the key properties of 3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 241.38 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 60851640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).