1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one

C13H26N2O2 — CID 114218404

IUPAC1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one
SMILESCCC1CN(C(=O)CCNC(C)C)CCCO1
InChIInChI=1S/C13H26N2O2/c1-4-12-10-15(8-5-9-17-12)13(16)6-7-14-11(2)3/h11-12,14H,4-10H2,1-3H3
InChIKeyONPJJJHTPMUNRF-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.40
Rot. Bonds5

About 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one

1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one (PubChem CID 114218404) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one
PubChem CID114218404
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one
SMILESCCC1CN(C(=O)CCNC(C)C)CCCO1
InChIInChI=1S/C13H26N2O2/c1-4-12-10-15(8-5-9-17-12)13(16)6-7-14-11(2)3/h11-12,14H,4-10H2,1-3H3
InChIKeyONPJJJHTPMUNRF-UHFFFAOYSA-N
XLogP1.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
CID 130485475
6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one
CID 114218375
(2R)-2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)propan-1-one
CID 130485488
1-(3-hydroxypiperidin-1-yl)-3-(propan-2-ylamino)propan-1-one
CID 60852155
1-morpholin-4-yl-3-(propan-2-ylamino)propan-1-one
CID 60853589
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 60937548
2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid
CID 114218615
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 112625056
3-(methylamino)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 62973098
1-(2-ethyl-1,4-oxazepan-4-yl)-3-(4-hydroxy-3,3,4-trimethylcyclohexyl)propan-1-one
CID 59393881
2-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]acetic acid
CID 62691166
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 113264108

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one (CID 114218404) is 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one is CCC1CN(C(=O)CCNC(C)C)CCCO1.
What is the InChIKey of 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one?
The InChIKey is ONPJJJHTPMUNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-4-12-10-15(8-5-9-17-12)13(16)6-7-14-11(2)3/h11-12,14H,4-10H2,1-3H3.
What are the key properties of 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one?
1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one has a molecular weight of 242.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 114218404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).