1-(azepan-1-yl)-2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethanone

C15H30N2O2 — CID 106256502

IUPAC1-(azepan-1-yl)-2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethanone
SMILESCCC(CC)(CO)CNCC(=O)N1CCCCCC1
InChIInChI=1S/C15H30N2O2/c1-3-15(4-2,13-18)12-16-11-14(19)17-9-7-5-6-8-10-17/h16,18H,3-13H2,1-2H3
InChIKeyMSADKKYJTSSZGD-UHFFFAOYSA-N
MW270.42 g/mol
LogP1.78
Rot. Bonds7

About 1-(azepan-1-yl)-2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethanone

1-(azepan-1-yl)-2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethanone (PubChem CID 106256502) has the molecular formula C15H30N2O2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethanone
PubChem CID106256502
Molecular FormulaC15H30N2O2
Molecular Weight270.42 g/mol
Exact Mass270.23
IUPAC Name1-(azepan-1-yl)-2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethanone
SMILESCCC(CC)(CO)CNCC(=O)N1CCCCCC1
InChIInChI=1S/C15H30N2O2/c1-3-15(4-2,13-18)12-16-11-14(19)17-9-7-5-6-8-10-17/h16,18H,3-13H2,1-2H3
InChIKeyMSADKKYJTSSZGD-UHFFFAOYSA-N
XLogP1.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,2-difluoro-3-hydroxypropyl)amino]-1-piperidin-1-ylethanone
CID 106176895
1-piperidin-1-yl-2-(2,2,2-trifluoroethylamino)ethanone
CID 28596000
2-(3-methylpentan-3-ylamino)-1-piperidin-1-ylethanone
CID 103746610
3-[[2-(azepan-1-yl)-2-oxoethyl]amino]-2,2-dimethylpropanamide
CID 114167213
1-pyrrolidin-1-yl-2-(2,2,2-trifluoroethylamino)ethanone
CID 28595912
2-(2-ethylbutylamino)-1-piperidin-1-ylethanone
CID 115756524
1-(azepan-1-yl)-2-(3-hydroxypentylamino)ethanone
CID 113497568
1-(azocan-1-yl)-2-(butan-2-ylamino)ethanone
CID 60671529
1-(azepan-1-yl)-2-(pentan-2-ylamino)ethanone
CID 43179556
1-(azepan-1-yl)-2-(2-methylbutylamino)ethanone
CID 62691599
2-[(3-hydroxy-2-methylpropyl)amino]-1-piperidin-1-ylethanone
CID 65036162
2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-N,N-dimethylacetamide
CID 81412872

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethanone (CID 106256502) is 1-(azepan-1-yl)-2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethanone is CCC(CC)(CO)CNCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethanone?
The InChIKey is MSADKKYJTSSZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2/c1-3-15(4-2,13-18)12-16-11-14(19)17-9-7-5-6-8-10-17/h16,18H,3-13H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethanone?
1-(azepan-1-yl)-2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethanone has a molecular weight of 270.42 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethanone is sourced from PubChem (CID 106256502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).