2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide

C19H31N5O4 — CID 111166263

IUPAC2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H31N5O4/c1-4-27-13-6-8-20-19(21-15-17(25)22(2)3)24-11-9-23(10-12-24)18(26)16-7-5-14-28-16/h5,7,14H,4,6,8-13,15H2,1-3H3,(H,20,21)
InChIKeyXRQOGLFEAVNYPD-UHFFFAOYSA-N
MW393.49 g/mol
LogP0.50
Rot. Bonds8

About 2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide

2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111166263) has the molecular formula C19H31N5O4 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111166263
Molecular FormulaC19H31N5O4
Molecular Weight393.49 g/mol
Exact Mass393.24
IUPAC Name2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C19H31N5O4/c1-4-27-13-6-8-20-19(21-15-17(25)22(2)3)24-11-9-23(10-12-24)18(26)16-7-5-14-28-16/h5,7,14H,4,6,8-13,15H2,1-3H3,(H,20,21)
InChIKeyXRQOGLFEAVNYPD-UHFFFAOYSA-N
XLogP0.50
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111167016
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111166625
N'-(4-ethoxybutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167865
N'-(4-ethoxybutyl)-N-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111167864
N'-(3-ethoxypropyl)-4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111166558
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111168902
2-[[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111325611
2-[[(3-ethoxypropylamino)-piperidin-1-ylmethylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111421538
2-[[(3-ethoxypropylamino)-[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110043961
2-[[(3-ethoxypropylamino)-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111242744
N-butyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166854

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide (CID 111166263) is 2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide is CCOCCCN/C(=N\CC(=O)N(C)C)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is XRQOGLFEAVNYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O4/c1-4-27-13-6-8-20-19(21-15-17(25)22(2)3)24-11-9-23(10-12-24)18(26)16-7-5-14-28-16/h5,7,14H,4,6,8-13,15H2,1-3H3,(H,20,21).
What are the key properties of 2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide?
2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 393.49 g/mol, XLogP of 0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxypropylamino)-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111166263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).