3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide

C16H27IN4O3 — CID 111068201

IUPAC3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CCC(=O)N(C)C)cc1OC.I
InChIInChI=1S/C16H26N4O3.HI/c1-20(2)15(21)8-10-19-16(17)18-9-7-12-5-6-13(22-3)14(11-12)23-4;/h5-6,11H,7-10H2,1-4H3,(H3,17,18,19);1H
InChIKeyNVYPKJHSJXBVPH-UHFFFAOYSA-N
MW450.32 g/mol
LogP1.25
Rot. Bonds8

About 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide

3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide (PubChem CID 111068201) has the molecular formula C16H27IN4O3 and a molecular weight of 450.32 g/mol. Its IUPAC name is 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
PubChem CID111068201
Molecular FormulaC16H27IN4O3
Molecular Weight450.32 g/mol
Exact Mass450.11
IUPAC Name3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CCC(=O)N(C)C)cc1OC.I
InChIInChI=1S/C16H26N4O3.HI/c1-20(2)15(21)8-10-19-16(17)18-9-7-12-5-6-13(22-3)14(11-12)23-4;/h5-6,11H,7-10H2,1-4H3,(H3,17,18,19);1H
InChIKeyNVYPKJHSJXBVPH-UHFFFAOYSA-N
XLogP1.25
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 51.25
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-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide
CID 111075449
4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111066112
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111096328
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111029925
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxy-4-methylpentyl)guanidine;hydroiodide
CID 111823074
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111078594
2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111059979
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111026113
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059760

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide (CID 111068201) is 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide is COc1ccc(CCN/C(N)=N/CCC(=O)N(C)C)cc1OC.I.
What is the InChIKey of 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The InChIKey is NVYPKJHSJXBVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3.HI/c1-20(2)15(21)8-10-19-16(17)18-9-7-12-5-6-13(22-3)14(11-12)23-4;/h5-6,11H,7-10H2,1-4H3,(H3,17,18,19);1H.
What are the key properties of 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide has a molecular weight of 450.32 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111068201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).