2-[2-(hydroxymethyl)azepan-1-yl]-N-(prop-2-enylcarbamoyl)acetamide

C13H23N3O3 — CID 116637853

IUPAC2-[2-(hydroxymethyl)azepan-1-yl]-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CN1CCCCCC1CO
InChIInChI=1S/C13H23N3O3/c1-2-7-14-13(19)15-12(18)9-16-8-5-3-4-6-11(16)10-17/h2,11,17H,1,3-10H2,(H2,14,15,18,19)
InChIKeyKTKRHVWRPSMQGS-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.24
Rot. Bonds5

About 2-[2-(hydroxymethyl)azepan-1-yl]-N-(prop-2-enylcarbamoyl)acetamide

2-[2-(hydroxymethyl)azepan-1-yl]-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 116637853) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)azepan-1-yl]-N-(prop-2-enylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)azepan-1-yl]-N-(prop-2-enylcarbamoyl)acetamide
PubChem CID116637853
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name2-[2-(hydroxymethyl)azepan-1-yl]-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CN1CCCCCC1CO
InChIInChI=1S/C13H23N3O3/c1-2-7-14-13(19)15-12(18)9-16-8-5-3-4-6-11(16)10-17/h2,11,17H,1,3-10H2,(H2,14,15,18,19)
InChIKeyKTKRHVWRPSMQGS-UHFFFAOYSA-N
XLogP0.24
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(prop-2-enylcarbamoyl)acetamide
CID 62014153
2-[2-(aminomethyl)piperidin-1-yl]-N-(prop-2-enylcarbamoyl)acetamide;hydrochloride
CID 119916141
3-[1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperidin-2-yl]propanoic acid
CID 62215982
methyl 1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperidine-2-carboxylate
CID 47129787
2-[2-(1-aminoethyl)piperidin-1-yl]-N-(prop-2-enylcarbamoyl)acetamide
CID 55168013
N-carbamoyl-2-[2-(hydroxymethyl)azepan-1-yl]acetamide
CID 116637702
2-piperidin-1-yl-N-(prop-2-enylcarbamoyl)acetamide
CID 27131383
2-(azepan-1-yl)-N-(prop-2-enylcarbamoyl)acetamide
CID 27131769
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 62015118
1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid
CID 64562180
2-methyl-1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 79370158
N-[2-[2-(hydroxymethyl)azepan-1-yl]acetyl]benzamide
CID 116637743

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]-N-(prop-2-enylcarbamoyl)acetamide?
The IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]-N-(prop-2-enylcarbamoyl)acetamide (CID 116637853) is 2-[2-(hydroxymethyl)azepan-1-yl]-N-(prop-2-enylcarbamoyl)acetamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)azepan-1-yl]-N-(prop-2-enylcarbamoyl)acetamide?
The canonical SMILES for 2-[2-(hydroxymethyl)azepan-1-yl]-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=O)CN1CCCCCC1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)azepan-1-yl]-N-(prop-2-enylcarbamoyl)acetamide?
The InChIKey is KTKRHVWRPSMQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-2-7-14-13(19)15-12(18)9-16-8-5-3-4-6-11(16)10-17/h2,11,17H,1,3-10H2,(H2,14,15,18,19).
What are the key properties of 2-[2-(hydroxymethyl)azepan-1-yl]-N-(prop-2-enylcarbamoyl)acetamide?
2-[2-(hydroxymethyl)azepan-1-yl]-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 269.34 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)azepan-1-yl]-N-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 116637853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).