1-(4-prop-2-enoyl-1,4-diazepan-1-yl)prop-2-en-1-one

C11H16N2O2 — CID 15373420

IUPAC1-(4-prop-2-enoyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCN(C(=O)C=C)CC1
InChIInChI=1S/C11H16N2O2/c1-3-10(14)12-6-5-7-13(9-8-12)11(15)4-2/h3-4H,1-2,5-9H2
InChIKeyGKJVYJJWYLFVSK-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.42
Rot. Bonds2

About 1-(4-prop-2-enoyl-1,4-diazepan-1-yl)prop-2-en-1-one

1-(4-prop-2-enoyl-1,4-diazepan-1-yl)prop-2-en-1-one (PubChem CID 15373420) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-(4-prop-2-enoyl-1,4-diazepan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-prop-2-enoyl-1,4-diazepan-1-yl)prop-2-en-1-one
PubChem CID15373420
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1-(4-prop-2-enoyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCN(C(=O)C=C)CC1
InChIInChI=1S/C11H16N2O2/c1-3-10(14)12-6-5-7-13(9-8-12)11(15)4-2/h3-4H,1-2,5-9H2
InChIKeyGKJVYJJWYLFVSK-UHFFFAOYSA-N
XLogP0.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Diethyl-1,3-bis(acrylamido)propane
CID 22311263
1-(4-Methyl-1,4-diazepan-1-YL)prop-2-EN-1-one
CID 43422974
1-(6-Fluoro-4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 134517961
1-(6-Fluoro-4-propan-2-yl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 153291287
1-(4-Fluoro-1,4-diazepan-1-yl)prop-2-en-1-one
CID 176123369
1,1'-(1,4-Diazepane-1,4-diyl)bis(2-methylprop-2-en-1-one)
CID 86137556
1-[4-(2,2,2-Trifluoroacetyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 108932561
N-[2-(dimethylamino)ethyl]-N-propylprop-2-enamide
CID 11355890
1-(1,4-Diazepan-1-yl)prop-2-en-1-one
CID 19421687
N,N'-(Ethane-1,2-diyl)bis(N-methylprop-2-enamide)
CID 22311267
N-ethyl-N-[2-[ethyl(prop-2-enoyl)amino]ethyl]prop-2-enamide
CID 23508672
N-[3-(dimethylamino)propyl]-N-prop-2-enoylprop-2-enamide
CID 57165085

Frequently Asked Questions

What is the IUPAC name of 1-(4-prop-2-enoyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-prop-2-enoyl-1,4-diazepan-1-yl)prop-2-en-1-one (CID 15373420) is 1-(4-prop-2-enoyl-1,4-diazepan-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-prop-2-enoyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-prop-2-enoyl-1,4-diazepan-1-yl)prop-2-en-1-one is C=CC(=O)N1CCCN(C(=O)C=C)CC1.
What is the InChIKey of 1-(4-prop-2-enoyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The InChIKey is GKJVYJJWYLFVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-3-10(14)12-6-5-7-13(9-8-12)11(15)4-2/h3-4H,1-2,5-9H2.
What are the key properties of 1-(4-prop-2-enoyl-1,4-diazepan-1-yl)prop-2-en-1-one?
1-(4-prop-2-enoyl-1,4-diazepan-1-yl)prop-2-en-1-one has a molecular weight of 208.26 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-2-enoyl-1,4-diazepan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 15373420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).