2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

C17H25N5O3 — CID 111166625

IUPAC2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C17H25N5O3/c1-4-7-18-17(19-13-15(23)20(2)3)22-10-8-21(9-11-22)16(24)14-6-5-12-25-14/h4-6,12H,1,7-11,13H2,2-3H3,(H,18,19)
InChIKeyFFQYEXLMECAROW-UHFFFAOYSA-N
MW347.42 g/mol
LogP0.26
Rot. Bonds5

About 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111166625) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111166625
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESC=CCN/C(=N\CC(=O)N(C)C)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C17H25N5O3/c1-4-7-18-17(19-13-15(23)20(2)3)22-10-8-21(9-11-22)16(24)14-6-5-12-25-14/h4-6,12H,1,7-11,13H2,2-3H3,(H,18,19)
InChIKeyFFQYEXLMECAROW-UHFFFAOYSA-N
XLogP0.26
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111539273
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111168902
2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111166263
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111167016
4-(furan-2-carbonyl)-N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 136920644
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(furan-2-carbonyl)-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111167584
ethyl 4-[N'-[2-(dimethylamino)-2-oxoethyl]-N-prop-2-enylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162997
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-prop-2-enylpropanamide
CID 46744287
N-ethyl-4-(furan-2-carbonyl)-N'-(2-prop-2-enylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111169001
N,N-dimethyl-2-[[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111373840
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide
CID 111168144
1-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-N-prop-2-enylcyclopropane-1-carboxamide
CID 108970845

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111166625) is 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is C=CCN/C(=N\CC(=O)N(C)C)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is FFQYEXLMECAROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-4-7-18-17(19-13-15(23)20(2)3)22-10-8-21(9-11-22)16(24)14-6-5-12-25-14/h4-6,12H,1,7-11,13H2,2-3H3,(H,18,19).
What are the key properties of 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 347.42 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111166625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).