2-[[[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-(oxan-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C18H35IN4O3 — CID 119161505

IUPAC2-[[[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-(oxan-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOC1(C)CC(N/C(=N\CC(=O)N(C)C)NC2CCOCC2)C1(C)C.I
InChIInChI=1S/C18H34N4O3.HI/c1-17(2)14(11-18(17,3)24-6)21-16(19-12-15(23)22(4)5)20-13-7-9-25-10-8-13;/h13-14H,7-12H2,1-6H3,(H2,19,20,21);1H
InChIKeyXESGDTVWJBIOJS-UHFFFAOYSA-N
MW482.41 g/mol
LogP1.61
Rot. Bonds5

About 2-[[[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-(oxan-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-(oxan-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 119161505) has the molecular formula C18H35IN4O3 and a molecular weight of 482.41 g/mol. Its IUPAC name is 2-[[[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-(oxan-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-(oxan-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID119161505
Molecular FormulaC18H35IN4O3
Molecular Weight482.41 g/mol
Exact Mass482.18
IUPAC Name2-[[[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-(oxan-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOC1(C)CC(N/C(=N\CC(=O)N(C)C)NC2CCOCC2)C1(C)C.I
InChIInChI=1S/C18H34N4O3.HI/c1-17(2)14(11-18(17,3)24-6)21-16(19-12-15(23)22(4)5)20-13-7-9-25-10-8-13;/h13-14H,7-12H2,1-6H3,(H2,19,20,21);1H
InChIKeyXESGDTVWJBIOJS-UHFFFAOYSA-N
XLogP1.61
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 51.61
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

2-[[(cyclohexylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115662
2-[[(cyclopentylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119116690
N,N-dimethyl-2-[[[(5-methylthiophen-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide
CID 119149708
ethyl 4-[[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 110040110
2-[[(2-methoxyethylamino)-(6-oxaspiro[4.5]decan-9-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048355
2-[[[(4,4-dimethylcyclohexyl)methylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036538
2-[[(cyclopentylamino)-[1-(oxolan-3-yloxy)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044690
2-[[(cyclohexylamino)-(cyclopent-3-en-1-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047214
2-[[(cyclopentylamino)-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841675
N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide
CID 119160450
2-[[(butan-2-ylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115450
2-[[(cyclopentylamino)-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110042908

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-(oxan-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-(oxan-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 119161505) is 2-[[[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-(oxan-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-(oxan-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-(oxan-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COC1(C)CC(N/C(=N\CC(=O)N(C)C)NC2CCOCC2)C1(C)C.I.
What is the InChIKey of 2-[[[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-(oxan-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is XESGDTVWJBIOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O3.HI/c1-17(2)14(11-18(17,3)24-6)21-16(19-12-15(23)22(4)5)20-13-7-9-25-10-8-13;/h13-14H,7-12H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of 2-[[[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-(oxan-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-(oxan-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 482.41 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]-(oxan-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 119161505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).