furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

C13H18N2O2 — CID 95750017

IUPACfuran-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C13H18N2O2/c1-2-6-14-7-4-8-15(10-9-14)13(16)12-5-3-11-17-12/h2-3,5,11H,1,4,6-10H2
InChIKeyNNERTTCGVOFOQF-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.61
Rot. Bonds3

About furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (PubChem CID 95750017) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Namefuran-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
PubChem CID95750017
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namefuran-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C13H18N2O2/c1-2-6-14-7-4-8-15(10-9-14)13(16)12-5-3-11-17-12/h2-3,5,11H,1,4,6-10H2
InChIKeyNNERTTCGVOFOQF-UHFFFAOYSA-N
XLogP1.61
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 55119191
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 43251904
azepan-1-yl(furan-2-yl)methanone
CID 5200992
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 1452094
2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95750020
1-(azepan-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 78789970
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810704
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
furan-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone
CID 95124402
furan-2-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 21026314
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817
3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030070

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (CID 95750017) is furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is C=CCN1CCCN(C(=O)c2ccco2)CC1.
What is the InChIKey of furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The InChIKey is NNERTTCGVOFOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-6-14-7-4-8-15(10-9-14)13(16)12-5-3-11-17-12/h2-3,5,11H,1,4,6-10H2.
What are the key properties of furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone has a molecular weight of 234.30 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 95750017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).