2-(1,4-oxazepan-4-yl)prop-2-enamide

C8H14N2O2 — CID 171431414

IUPAC2-(1,4-oxazepan-4-yl)prop-2-enamide
SMILESC=C(C(N)=O)N1CCCOCC1
InChIInChI=1S/C8H14N2O2/c1-7(8(9)11)10-3-2-5-12-6-4-10/h1-6H2,(H2,9,11)
InChIKeyDFTISKNDFRMBFH-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.29
Rot. Bonds2

About 2-(1,4-oxazepan-4-yl)prop-2-enamide

2-(1,4-oxazepan-4-yl)prop-2-enamide (PubChem CID 171431414) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(1,4-oxazepan-4-yl)prop-2-enamide.

Molecular Properties

Compound Name2-(1,4-oxazepan-4-yl)prop-2-enamide
PubChem CID171431414
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2-(1,4-oxazepan-4-yl)prop-2-enamide
SMILESC=C(C(N)=O)N1CCCOCC1
InChIInChI=1S/C8H14N2O2/c1-7(8(9)11)10-3-2-5-12-6-4-10/h1-6H2,(H2,9,11)
InChIKeyDFTISKNDFRMBFH-UHFFFAOYSA-N
XLogP-0.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1,4-oxazepane-4-carboxylate
CID 62066456
2-chloro-1-(1,4-oxazepan-4-yl)propan-1-one
CID 62986954
2-bromo-1-(1,4-oxazepan-4-yl)ethanone
CID 63679551
1-[4-(1,4-oxazepane-4-carbonyl)piperazin-1-yl]ethanone
CID 154703363
morpholine-4-carbonyl chloride;morpholine-4-carboxamide
CID 160802379
N-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide
CID 83037181
7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one
CID 62973457
1-(1,4-oxazepan-4-yl)but-2-yn-1-one
CID 126990282
2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid
CID 64834867
3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one
CID 58395315
2,3-dimethyl-4-(1,4-oxazepan-4-yl)-4-oxobut-2-enoic acid
CID 76992411
N'-ethyl-1,4-oxazepane-4-carboximidamide
CID 62972618

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxazepan-4-yl)prop-2-enamide?
The IUPAC name of 2-(1,4-oxazepan-4-yl)prop-2-enamide (CID 171431414) is 2-(1,4-oxazepan-4-yl)prop-2-enamide.
What is the SMILES notation for 2-(1,4-oxazepan-4-yl)prop-2-enamide?
The canonical SMILES for 2-(1,4-oxazepan-4-yl)prop-2-enamide is C=C(C(N)=O)N1CCCOCC1.
What is the InChIKey of 2-(1,4-oxazepan-4-yl)prop-2-enamide?
The InChIKey is DFTISKNDFRMBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-7(8(9)11)10-3-2-5-12-6-4-10/h1-6H2,(H2,9,11).
What are the key properties of 2-(1,4-oxazepan-4-yl)prop-2-enamide?
2-(1,4-oxazepan-4-yl)prop-2-enamide has a molecular weight of 170.21 g/mol, XLogP of -0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxazepan-4-yl)prop-2-enamide is sourced from PubChem (CID 171431414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).