2-[[[hept-6-enyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H31IN4O — CID 110043724

IUPAC2-[[[hept-6-enyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\CC(=O)N(C)C)NCC=C.I
InChIInChI=1S/C16H30N4O.HI/c1-6-8-9-10-11-13-20(5)16(17-12-7-2)18-14-15(21)19(3)4;/h6-7H,1-2,8-14H2,3-5H3,(H,17,18);1H
InChIKeyQPJUHVTVXBVNPP-UHFFFAOYSA-N
MW422.36 g/mol
LogP2.50
Rot. Bonds10

About 2-[[[hept-6-enyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[hept-6-enyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110043724) has the molecular formula C16H31IN4O and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-[[[hept-6-enyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[hept-6-enyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110043724
Molecular FormulaC16H31IN4O
Molecular Weight422.36 g/mol
Exact Mass422.15
IUPAC Name2-[[[hept-6-enyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\CC(=O)N(C)C)NCC=C.I
InChIInChI=1S/C16H30N4O.HI/c1-6-8-9-10-11-13-20(5)16(17-12-7-2)18-14-15(21)19(3)4;/h6-7H,1-2,8-14H2,3-5H3,(H,17,18);1H
InChIKeyQPJUHVTVXBVNPP-UHFFFAOYSA-N
XLogP2.50
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.50
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-[[butylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110043703
2-[[[butyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111158477
3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109484122
N-cyclopropyl-2-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109484514
N,N-dimethyl-2-[[[methyl-[(4-methylphenyl)methyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111289549
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111308410
2-[[butylamino-[butyl(methyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111160108
N,N-dimethyl-2-[[[methyl-[2-(2-methylphenoxy)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111419471
2-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 109482975
2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043864
2-(2-tert-butylsulfonylethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483981
2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484295

Frequently Asked Questions

What is the IUPAC name of 2-[[[hept-6-enyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[hept-6-enyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110043724) is 2-[[[hept-6-enyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[hept-6-enyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[hept-6-enyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=CCCCCCN(C)/C(=N\CC(=O)N(C)C)NCC=C.I.
What is the InChIKey of 2-[[[hept-6-enyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is QPJUHVTVXBVNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O.HI/c1-6-8-9-10-11-13-20(5)16(17-12-7-2)18-14-15(21)19(3)4;/h6-7H,1-2,8-14H2,3-5H3,(H,17,18);1H.
What are the key properties of 2-[[[hept-6-enyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[hept-6-enyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 422.36 g/mol, XLogP of 2.50, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[hept-6-enyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110043724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).