3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-amino-N-ethylbutanamide

C14H27N3O2 — CID 66429077

IUPAC3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-amino-N-ethylbutanamide
SMILESCCNC(=O)CC(CN)N1CCOC2CCCCC21
InChIInChI=1S/C14H27N3O2/c1-2-16-14(18)9-11(10-15)17-7-8-19-13-6-4-3-5-12(13)17/h11-13H,2-10,15H2,1H3,(H,16,18)
InChIKeyFHIGDXVTNHNVRF-UHFFFAOYSA-N
MW269.39 g/mol
LogP0.48
Rot. Bonds5

About 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-amino-N-ethylbutanamide

3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-amino-N-ethylbutanamide (PubChem CID 66429077) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-amino-N-ethylbutanamide.

Molecular Properties

Compound Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-amino-N-ethylbutanamide
PubChem CID66429077
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-amino-N-ethylbutanamide
SMILESCCNC(=O)CC(CN)N1CCOC2CCCCC21
InChIInChI=1S/C14H27N3O2/c1-2-16-14(18)9-11(10-15)17-7-8-19-13-6-4-3-5-12(13)17/h11-13H,2-10,15H2,1H3,(H,16,18)
InChIKeyFHIGDXVTNHNVRF-UHFFFAOYSA-N
XLogP0.48
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-amino-N-ethylbutanamide with MolForge

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Related Compounds

3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-N-propylbutanamide
CID 66428466
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-amino-N-propylbutanamide
CID 82747117
4-amino-N-ethyl-3-(3-ethylmorpholin-4-yl)butanamide
CID 66426517
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-amino-N-propylbutanamide
CID 66429305
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)butanamide
CID 62900474
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-ethylpentan-1-amine
CID 83054122
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-amino-N-propan-2-ylbutanamide
CID 102725796
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-aminopropanoic acid
CID 64694403
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-amino-N-methylbutanamide
CID 66428846
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)butanehydrazide
CID 63583792
methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate
CID 79407124
(4aR,7aR)-4-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 170523770

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-amino-N-ethylbutanamide?
The IUPAC name of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-amino-N-ethylbutanamide (CID 66429077) is 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-amino-N-ethylbutanamide.
What is the SMILES notation for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-amino-N-ethylbutanamide?
The canonical SMILES for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-amino-N-ethylbutanamide is CCNC(=O)CC(CN)N1CCOC2CCCCC21.
What is the InChIKey of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-amino-N-ethylbutanamide?
The InChIKey is FHIGDXVTNHNVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-2-16-14(18)9-11(10-15)17-7-8-19-13-6-4-3-5-12(13)17/h11-13H,2-10,15H2,1H3,(H,16,18).
What are the key properties of 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-amino-N-ethylbutanamide?
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-amino-N-ethylbutanamide has a molecular weight of 269.39 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-amino-N-ethylbutanamide is sourced from PubChem (CID 66429077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).