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

C8H14N2O — CID 19421687

IUPAC1-(1,4-diazepan-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCNCC1
InChIInChI=1S/C8H14N2O/c1-2-8(11)10-6-3-4-9-5-7-10/h2,9H,1,3-7H2
InChIKeyLEPFYEJSVAHVSH-UHFFFAOYSA-N
MW154.21 g/mol
LogP-0.01
Rot. Bonds1

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

1-(1,4-diazepan-1-yl)prop-2-en-1-one (PubChem CID 19421687) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)prop-2-en-1-one
PubChem CID19421687
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name1-(1,4-diazepan-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCNCC1
InChIInChI=1S/C8H14N2O/c1-2-8(11)10-6-3-4-9-5-7-10/h2,9H,1,3-7H2
InChIKeyLEPFYEJSVAHVSH-UHFFFAOYSA-N
XLogP-0.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 70218
N,N-Dimethylaminopropyl acrylamide
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2-Propenamide, N,N'-1,2-ethanediylbis-
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N,N-`Bisacrylamido-1,3-propan
CID 11636931
N-(2-(Diethylamino)ethyl)-2-propenamide
CID 82750
3-(N,N-Diethylamino)propylacrylamide
CID 11194734
N-(2-aminoethyl)acrylamide
CID 152664
Trimethyl-[3-(prop-2-enoylamino)propyl]azanium
CID 156323
n-(3-Aminopropyl)acrylamide
CID 11857538
N-methyl-N-[3-(methylamino)propyl]prop-2-enamide
CID 22239202
N-acryloyl diethylenetriamine
CID 23526136
1-(4-Methyl-1,4-diazepan-1-YL)prop-2-EN-1-one
CID 43422974

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)prop-2-en-1-one (CID 19421687) is 1-(1,4-diazepan-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)prop-2-en-1-one is C=CC(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)prop-2-en-1-one?
The InChIKey is LEPFYEJSVAHVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-2-8(11)10-6-3-4-9-5-7-10/h2,9H,1,3-7H2.
What are the key properties of 1-(1,4-diazepan-1-yl)prop-2-en-1-one?
1-(1,4-diazepan-1-yl)prop-2-en-1-one has a molecular weight of 154.21 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 19421687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).