3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide

C16H33IN4O — CID 109484122

IUPAC3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\CCC(=O)N(C)C)NCC.I
InChIInChI=1S/C16H32N4O.HI/c1-6-8-9-10-11-14-20(5)16(17-7-2)18-13-12-15(21)19(3)4;/h6H,1,7-14H2,2-5H3,(H,17,18);1H
InChIKeyMWFPUDMPGOTIGE-UHFFFAOYSA-N
MW424.37 g/mol
LogP2.73
Rot. Bonds10

About 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide

3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide (PubChem CID 109484122) has the molecular formula C16H33IN4O and a molecular weight of 424.37 g/mol. Its IUPAC name is 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
PubChem CID109484122
Molecular FormulaC16H33IN4O
Molecular Weight424.37 g/mol
Exact Mass424.17
IUPAC Name3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\CCC(=O)N(C)C)NCC.I
InChIInChI=1S/C16H32N4O.HI/c1-6-8-9-10-11-14-20(5)16(17-7-2)18-13-12-15(21)19(3)4;/h6H,1,7-14H2,2-5H3,(H,17,18);1H
InChIKeyMWFPUDMPGOTIGE-UHFFFAOYSA-N
XLogP2.73
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484295
2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483981
2-[[[hept-6-enyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043724
N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
CID 109498091
N-cyclopropyl-2-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109484514
2-[[butylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110043703
3-ethyl-1-hept-6-enyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109483158
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109498492
5-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]furan-2-carboxamide
CID 109484199
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine
CID 109496490
3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 109483100
3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 109483954

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide (CID 109484122) is 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide is C=CCCCCCN(C)/C(=N\CCC(=O)N(C)C)NCC.I.
What is the InChIKey of 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The InChIKey is MWFPUDMPGOTIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O.HI/c1-6-8-9-10-11-14-20(5)16(17-7-2)18-13-12-15(21)19(3)4;/h6H,1,7-14H2,2-5H3,(H,17,18);1H.
What are the key properties of 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide has a molecular weight of 424.37 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 109484122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).