N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide

C20H35IN4O2 — CID 110035262

IUPACN,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
SMILESCC(C)OCCCCN/C(=N\CC(=O)N(C)C)NCCc1ccccc1.I
InChIInChI=1S/C20H34N4O2.HI/c1-17(2)26-15-9-8-13-21-20(23-16-19(25)24(3)4)22-14-12-18-10-6-5-7-11-18;/h5-7,10-11,17H,8-9,12-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyTUUQLYTUIGDSRZ-UHFFFAOYSA-N
MW490.43 g/mol
LogP2.68
Rot. Bonds11

About N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110035262) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110035262
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC NameN,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
SMILESCC(C)OCCCCN/C(=N\CC(=O)N(C)C)NCCc1ccccc1.I
InChIInChI=1S/C20H34N4O2.HI/c1-17(2)26-15-9-8-13-21-20(23-16-19(25)24(3)4)22-14-12-18-10-6-5-7-11-18;/h5-7,10-11,17H,8-9,12-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyTUUQLYTUIGDSRZ-UHFFFAOYSA-N
XLogP2.68
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
CID 110033782
2-[[(hexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111539178
2-[[butylamino-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111136005
2-[[(2-ethoxyethylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751604
2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033419
N,N-dimethyl-2-[[(2-methylpropylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide
CID 110034777
2-[[[3-(cyclopropylmethoxy)propylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751652
2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751590
N,N-dimethyl-2-[[(1-phenylethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111492402
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111134136
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide
CID 110035761
2-[[[2-(2-chlorophenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111751609

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide (CID 110035262) is N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide is CC(C)OCCCCN/C(=N\CC(=O)N(C)C)NCCc1ccccc1.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is TUUQLYTUIGDSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-17(2)26-15-9-8-13-21-20(23-16-19(25)24(3)4)22-14-12-18-10-6-5-7-11-18;/h5-7,10-11,17H,8-9,12-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-phenylethylamino)-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110035262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).