2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H39IN4O2 — CID 110043696

IUPAC2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(CCC1CCCCC1)N/C(=N/CC(=O)N(C)C)NCC1CCOC1.I
InChIInChI=1S/C20H38N4O2.HI/c1-16(9-10-17-7-5-4-6-8-17)23-20(22-14-19(25)24(2)3)21-13-18-11-12-26-15-18;/h16-18H,4-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyHUZHIOHPFWDKRK-UHFFFAOYSA-N
MW494.46 g/mol
LogP3.01
Rot. Bonds8

About 2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110043696) has the molecular formula C20H39IN4O2 and a molecular weight of 494.46 g/mol. Its IUPAC name is 2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110043696
Molecular FormulaC20H39IN4O2
Molecular Weight494.46 g/mol
Exact Mass494.21
IUPAC Name2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC(CCC1CCCCC1)N/C(=N/CC(=O)N(C)C)NCC1CCOC1.I
InChIInChI=1S/C20H38N4O2.HI/c1-16(9-10-17-7-5-4-6-8-17)23-20(22-14-19(25)24(2)3)21-13-18-11-12-26-15-18;/h16-18H,4-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyHUZHIOHPFWDKRK-UHFFFAOYSA-N
XLogP3.01
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide with MolForge

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Related Compounds

2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906862
N,N-dimethyl-2-[[(octan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]acetamide
CID 111905753
2-[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 109482625
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906924
N,N-dimethyl-2-[[[(2-methyl-2-piperidin-1-ylpropyl)amino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111907102
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111654805
2-[[[(4,4-dimethylcyclohexyl)methylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036538
2-[[(cyclohexylmethylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767470
N,N-dimethyl-2-[[[[1-(2-methylpropyl)cyclopentyl]methylamino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide
CID 110045103
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111907282
tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110036804
N,N-dimethyl-2-[[[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110033408

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110043696) is 2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC(CCC1CCCCC1)N/C(=N/CC(=O)N(C)C)NCC1CCOC1.I.
What is the InChIKey of 2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is HUZHIOHPFWDKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2.HI/c1-16(9-10-17-7-5-4-6-8-17)23-20(22-14-19(25)24(2)3)21-13-18-11-12-26-15-18;/h16-18H,4-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 494.46 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110043696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).