2-[[[(2,2-diethyl-3-methoxycyclobutyl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H35IN4O2S — CID 110047965

IUPAC2-[[[(2,2-diethyl-3-methoxycyclobutyl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC1(CC)C(N/C(=N/CC(=O)N(C)C)NCCSC)CC1OC.I
InChIInChI=1S/C17H34N4O2S.HI/c1-7-17(8-2)13(11-14(17)23-5)20-16(18-9-10-24-6)19-12-15(22)21(3)4;/h13-14H,7-12H2,1-6H3,(H2,18,19,20);1H
InChIKeyAMNDEFYKCVTZIN-UHFFFAOYSA-N
MW486.46 g/mol
LogP2.18
Rot. Bonds9

About 2-[[[(2,2-diethyl-3-methoxycyclobutyl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(2,2-diethyl-3-methoxycyclobutyl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110047965) has the molecular formula C17H35IN4O2S and a molecular weight of 486.46 g/mol. Its IUPAC name is 2-[[[(2,2-diethyl-3-methoxycyclobutyl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[(2,2-diethyl-3-methoxycyclobutyl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110047965
Molecular FormulaC17H35IN4O2S
Molecular Weight486.46 g/mol
Exact Mass486.15
IUPAC Name2-[[[(2,2-diethyl-3-methoxycyclobutyl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC1(CC)C(N/C(=N/CC(=O)N(C)C)NCCSC)CC1OC.I
InChIInChI=1S/C17H34N4O2S.HI/c1-7-17(8-2)13(11-14(17)23-5)20-16(18-9-10-24-6)19-12-15(22)21(3)4;/h13-14H,7-12H2,1-6H3,(H2,18,19,20);1H
InChIKeyAMNDEFYKCVTZIN-UHFFFAOYSA-N
XLogP2.18
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 52.18
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

2-[[[(2,2-diethyl-3-methoxycyclobutyl)amino]-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110047946
2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 109390574
2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 109390352
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(4-propylcyclohexyl)amino]methylidene]amino]acetamide
CID 110040397
2-[[N-(2,2-diethyl-3-methoxycyclobutyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047951
2-[[[(3-ethoxy-2,2-diethylcyclobutyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109390659
2-[[[(1-cyclopropylpiperidin-4-yl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038930
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(propan-2-ylamino)methylidene]amino]acetamide;hydroiodide
CID 111751159
2-[[[(2,2-diethyl-3-methoxy-4-methylcyclobutyl)amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033675
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[(1-propanoylpyrrolidin-3-yl)amino]methylidene]amino]acetamide
CID 110047540
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide;hydroiodide
CID 111343722
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 111907240

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2,2-diethyl-3-methoxycyclobutyl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[(2,2-diethyl-3-methoxycyclobutyl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110047965) is 2-[[[(2,2-diethyl-3-methoxycyclobutyl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[(2,2-diethyl-3-methoxycyclobutyl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[(2,2-diethyl-3-methoxycyclobutyl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCC1(CC)C(N/C(=N/CC(=O)N(C)C)NCCSC)CC1OC.I.
What is the InChIKey of 2-[[[(2,2-diethyl-3-methoxycyclobutyl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is AMNDEFYKCVTZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2S.HI/c1-7-17(8-2)13(11-14(17)23-5)20-16(18-9-10-24-6)19-12-15(22)21(3)4;/h13-14H,7-12H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 2-[[[(2,2-diethyl-3-methoxycyclobutyl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[(2,2-diethyl-3-methoxycyclobutyl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 486.46 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2,2-diethyl-3-methoxycyclobutyl)amino]-(2-methylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110047965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).