N,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide

C16H33IN4O3 — CID 111777483

IUPACN,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)NCCCOCC1CCCO1.I
InChIInChI=1S/C16H32N4O3.HI/c1-4-8-17-16(19-12-15(21)20(2)3)18-9-6-10-22-13-14-7-5-11-23-14;/h14H,4-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyFWHWAVNRISSBRN-UHFFFAOYSA-N
MW456.37 g/mol
LogP1.22
Rot. Bonds10

About N,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111777483) has the molecular formula C16H33IN4O3 and a molecular weight of 456.37 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID111777483
Molecular FormulaC16H33IN4O3
Molecular Weight456.37 g/mol
Exact Mass456.16
IUPAC NameN,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)NCCCOCC1CCCO1.I
InChIInChI=1S/C16H32N4O3.HI/c1-4-8-17-16(19-12-15(21)20(2)3)18-9-6-10-22-13-14-7-5-11-23-14;/h14H,4-13H2,1-3H3,(H2,17,18,19);1H
InChIKeyFWHWAVNRISSBRN-UHFFFAOYSA-N
XLogP1.22
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(2-methylpropylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111777667
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111363712
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetamide
CID 111907229
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(pentylamino)methylidene]amino]acetamide
CID 111538255
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(propylamino)methylidene]amino]acetamide
CID 111777536
2-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365158
2-[[(hexylamino)-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111897236
tert-butyl 2-[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]acetate;hydroiodide
CID 111787414
2-[[(3-ethoxypropylamino)-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111647821
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111408865
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[3-(oxolan-3-yloxy)propylamino]methylidene]amino]acetamide
CID 110046061

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide (CID 111777483) is N,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide is CCCN/C(=N\CC(=O)N(C)C)NCCCOCC1CCCO1.I.
What is the InChIKey of N,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is FWHWAVNRISSBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3.HI/c1-4-8-17-16(19-12-15(21)20(2)3)18-9-6-10-22-13-14-7-5-11-23-14;/h14H,4-13H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of N,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 1.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[3-(oxolan-2-ylmethoxy)propylamino]-(propylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111777483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).