2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H40IN5O3 — CID 110039624

IUPAC2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(CC)C(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCO2)CC1.I
InChIInChI=1S/C21H39N5O3.HI/c1-5-16(6-2)20(28)26-11-9-17(10-12-26)24-21(23-15-19(27)25(3)4)22-14-18-8-7-13-29-18;/h16-18H,5-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyYQWVLMSIRXMCGP-UHFFFAOYSA-N
MW537.49 g/mol
LogP1.83
Rot. Bonds8

About 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110039624) has the molecular formula C21H40IN5O3 and a molecular weight of 537.49 g/mol. Its IUPAC name is 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110039624
Molecular FormulaC21H40IN5O3
Molecular Weight537.49 g/mol
Exact Mass537.22
IUPAC Name2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(CC)C(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCO2)CC1.I
InChIInChI=1S/C21H39N5O3.HI/c1-5-16(6-2)20(28)26-11-9-17(10-12-26)24-21(23-15-19(27)25(3)4)22-14-18-8-7-13-29-18;/h16-18H,5-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyYQWVLMSIRXMCGP-UHFFFAOYSA-N
XLogP1.83
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 51.83
H-Bond Donors ≤ 52
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109376476
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110036370
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide
CID 110036371
N,N-dimethyl-2-[[(3-methylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 86778137
N,N-dimethyl-2-[[(3-methylpiperidin-1-yl)-(oxolan-2-ylmethylamino)methylidene]amino]acetamide
CID 86778138
1-[2-(1-Acetylpiperidin-4-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 86781170
1-[2-(1-Acetylpiperidin-4-yl)ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 86781171
1-[2-(1-acetylpiperidin-4-yl)ethyl]-3-ethyl-2-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 97856537
1-[2-(1-acetylpiperidin-4-yl)ethyl]-3-ethyl-2-[[(2R)-oxolan-2-yl]methyl]guanidine
CID 97856538
N,N-dimethyl-2-[[[(3R)-3-methylpiperidin-1-yl]-[[(2S)-oxolan-2-yl]methylamino]methylidene]amino]acetamide
CID 99847846
N,N-dimethyl-2-[[[(3R)-3-methylpiperidin-1-yl]-[[(2R)-oxolan-2-yl]methylamino]methylidene]amino]acetamide
CID 99847848
2-[1-[N'-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide
CID 109517564

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110039624) is 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCC(CC)C(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCC2CCCO2)CC1.I.
What is the InChIKey of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is YQWVLMSIRXMCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O3.HI/c1-5-16(6-2)20(28)26-11-9-17(10-12-26)24-21(23-15-19(27)25(3)4)22-14-18-8-7-13-29-18;/h16-18H,5-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110039624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).