2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H36IN5O3 — CID 111907042

IUPAC2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC1CCOC1)NCC(c1ccco1)N1CCCCC1.I
InChIInChI=1S/C21H35N5O3.HI/c1-25(2)20(27)15-24-21(22-13-17-8-12-28-16-17)23-14-18(19-7-6-11-29-19)26-9-4-3-5-10-26;/h6-7,11,17-18H,3-5,8-10,12-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyRHAPVICCLSRIDO-UHFFFAOYSA-N
MW533.46 g/mol
LogP2.08
Rot. Bonds8

About 2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111907042) has the molecular formula C21H36IN5O3 and a molecular weight of 533.46 g/mol. Its IUPAC name is 2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111907042
Molecular FormulaC21H36IN5O3
Molecular Weight533.46 g/mol
Exact Mass533.19
IUPAC Name2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC1CCOC1)NCC(c1ccco1)N1CCCCC1.I
InChIInChI=1S/C21H35N5O3.HI/c1-25(2)20(27)15-24-21(22-13-17-8-12-28-16-17)23-14-18(19-7-6-11-29-19)26-9-4-3-5-10-26;/h6-7,11,17-18H,3-5,8-10,12-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyRHAPVICCLSRIDO-UHFFFAOYSA-N
XLogP2.08
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-[[[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111885752
N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide
CID 111907133
2-[[[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111762154
2-[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305090
2-[[(cyclopentylamino)-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841034
1-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 94154069
1-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 94154068
2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111304890
2-[[(butan-2-ylamino)-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545158
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111885760
3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383921
N,N-dimethyl-2-[[[(2-methyl-2-piperidin-1-ylpropyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111907102

Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111907042) is 2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCC1CCOC1)NCC(c1ccco1)N1CCCCC1.I.
What is the InChIKey of 2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is RHAPVICCLSRIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3.HI/c1-25(2)20(27)15-24-21(22-13-17-8-12-28-16-17)23-14-18(19-7-6-11-29-19)26-9-4-3-5-10-26;/h6-7,11,17-18H,3-5,8-10,12-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111907042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).