2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H33IN4O3 — CID 109382166

IUPAC2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccc(CCN/C(=N/CC(=O)N(C)C)N(C)CC2CCOC2)cc1.I
InChIInChI=1S/C20H32N4O3.HI/c1-23(2)19(25)13-22-20(24(3)14-17-10-12-27-15-17)21-11-9-16-5-7-18(26-4)8-6-16;/h5-8,17H,9-15H2,1-4H3,(H,21,22);1H
InChIKeyMAHWPQSFAZXXLS-UHFFFAOYSA-N
MW504.41 g/mol
LogP1.86
Rot. Bonds8

About 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 109382166) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID109382166
Molecular FormulaC20H33IN4O3
Molecular Weight504.41 g/mol
Exact Mass504.16
IUPAC Name2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccc(CCN/C(=N/CC(=O)N(C)C)N(C)CC2CCOC2)cc1.I
InChIInChI=1S/C20H32N4O3.HI/c1-23(2)19(25)13-22-20(24(3)14-17-10-12-27-15-17)21-11-9-16-5-7-18(26-4)8-6-16;/h5-8,17H,9-15H2,1-4H3,(H,21,22);1H
InChIKeyMAHWPQSFAZXXLS-UHFFFAOYSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 51.86
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109407511
3-[3-(4-methoxyphenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383846
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382158
2-[[[2-(cyclopropylmethoxy)ethyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110045601
2-[[[2-(furan-2-yl)ethylamino]-[methyl(oxan-4-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110061189
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(oxolan-3-yloxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110046033
3-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386840
2-[[[(3-fluorophenyl)methyl-methylamino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111541834
3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384380
3-[2-(3-methoxy-4-methylphenyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382264
2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 109382961
3-ethyl-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386370

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 109382166) is 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(CCN/C(=N/CC(=O)N(C)C)N(C)CC2CCOC2)cc1.I.
What is the InChIKey of 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is MAHWPQSFAZXXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-23(2)19(25)13-22-20(24(3)14-17-10-12-27-15-17)21-11-9-16-5-7-18(26-4)8-6-16;/h5-8,17H,9-15H2,1-4H3,(H,21,22);1H.
What are the key properties of 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-methoxyphenyl)ethylamino]-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 109382166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).