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

C22H29N5O3 — CID 111539273

IUPAC2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H29N5O3/c1-25(2)20(28)17-24-22(23-11-10-18-7-4-3-5-8-18)27-14-12-26(13-15-27)21(29)19-9-6-16-30-19/h3-9,16H,10-15,17H2,1-2H3,(H,23,24)
InChIKeyARTVDSKHUNXLTI-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.31
Rot. Bonds6

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

2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111539273) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111539273
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H29N5O3/c1-25(2)20(28)17-24-22(23-11-10-18-7-4-3-5-8-18)27-14-12-26(13-15-27)21(29)19-9-6-16-30-19/h3-9,16H,10-15,17H2,1-2H3,(H,23,24)
InChIKeyARTVDSKHUNXLTI-UHFFFAOYSA-N
XLogP1.31
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.31
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'}

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Related Compounds

2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111166625
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-(2-phenylethyl)piperazine-1-carboximidamide
CID 111539277
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111168902
N,N-dimethyl-2-[[[4-(1,2-oxazol-3-ylmethyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 110043942
2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538827
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111541543
N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110046572
2-[[[2-(furan-2-yl)ethylamino]-piperidin-1-ylmethylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110053887
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylprop-2-enyl)piperazine-1-carboximidamide;hydroiodide
CID 111168144
N,N-dimethyl-2-[[[4-(morpholine-4-carbonyl)piperidin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide
CID 110038043

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111539273) is 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(\NCCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is ARTVDSKHUNXLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-25(2)20(28)17-24-22(23-11-10-18-7-4-3-5-8-18)27-14-12-26(13-15-27)21(29)19-9-6-16-30-19/h3-9,16H,10-15,17H2,1-2H3,(H,23,24).
What are the key properties of 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 411.51 g/mol, XLogP of 1.31, 6 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]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111539273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).