2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H35IN6O4 — CID 111167016

IUPAC2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCCN1CCOCC1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C21H34N6O4.HI/c1-24(2)19(28)17-23-21(22-6-4-7-25-12-15-30-16-13-25)27-10-8-26(9-11-27)20(29)18-5-3-14-31-18;/h3,5,14H,4,6-13,15-17H2,1-2H3,(H,22,23);1H
InChIKeyPRWIEUPTMTZYCE-UHFFFAOYSA-N
MW562.45 g/mol
LogP0.41
Rot. Bonds7

About 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111167016) has the molecular formula C21H35IN6O4 and a molecular weight of 562.45 g/mol. Its IUPAC name is 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111167016
Molecular FormulaC21H35IN6O4
Molecular Weight562.45 g/mol
Exact Mass562.18
IUPAC Name2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCCN1CCOCC1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C21H34N6O4.HI/c1-24(2)19(28)17-23-21(22-6-4-7-25-12-15-30-16-13-25)27-10-8-26(9-11-27)20(29)18-5-3-14-31-18;/h3,5,14H,4,6-13,15-17H2,1-2H3,(H,22,23);1H
InChIKeyPRWIEUPTMTZYCE-UHFFFAOYSA-N
XLogP0.41
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.45
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961770
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]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111539273
N-ethyl-4-(furan-2-carbonyl)-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide
CID 111167237
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111167780
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111166625
4-(furan-2-carbonyl)-N'-methyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboximidamide
CID 119130385
N,N-dimethyl-2-[[[4-(3-methylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111421406
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide
CID 111167781
2-[[[4-(2,5-dimethylphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048081
2-[[[4-(3-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111291090
2-[[[4-(4-methoxyphenyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111243155

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111167016) is 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCCN1CCOCC1)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is PRWIEUPTMTZYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O4.HI/c1-24(2)19(28)17-23-21(22-6-4-7-25-12-15-30-16-13-25)27-10-8-26(9-11-27)20(29)18-5-3-14-31-18;/h3,5,14H,4,6-13,15-17H2,1-2H3,(H,22,23);1H.
What are the key properties of 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 562.45 g/mol, XLogP of 0.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111167016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).