2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C15H33IN4O — CID 111769420

IUPAC2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCCC(C)N/C(=N/CC(=O)N(C)C)NCCC.I
InChIInChI=1S/C15H32N4O.HI/c1-6-8-9-10-13(3)18-15(16-11-7-2)17-12-14(20)19(4)5;/h13H,6-12H2,1-5H3,(H2,16,17,18);1H
InChIKeyWEXGRHVQESFBHW-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.61
Rot. Bonds9

About 2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111769420) has the molecular formula C15H33IN4O and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111769420
Molecular FormulaC15H33IN4O
Molecular Weight412.36 g/mol
Exact Mass412.17
IUPAC Name2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCCC(C)N/C(=N/CC(=O)N(C)C)NCCC.I
InChIInChI=1S/C15H32N4O.HI/c1-6-8-9-10-13(3)18-15(16-11-7-2)17-12-14(20)19(4)5;/h13H,6-12H2,1-5H3,(H2,16,17,18);1H
InChIKeyWEXGRHVQESFBHW-UHFFFAOYSA-N
XLogP2.61
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111212987
2-[[(2-methoxyethylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111541180
2-[[(butan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492032
N,N-dimethyl-2-[[(3-methylbutan-2-ylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110037266
2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111195585
N,N-dimethyl-2-[[(3-methylbutan-2-ylamino)-(propylamino)methylidene]amino]acetamide
CID 110037267
N,N-dimethyl-2-[[(propan-2-ylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 111541269
2-[[(butan-2-ylamino)-(hexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545319
2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111195440
2-[[(hexylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767530
2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N-propylacetamide
CID 111212817
2-[[butylamino-(4-methylpentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364190

Frequently Asked Questions

What is the IUPAC name of 2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111769420) is 2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCCC(C)N/C(=N/CC(=O)N(C)C)NCCC.I.
What is the InChIKey of 2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is WEXGRHVQESFBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O.HI/c1-6-8-9-10-13(3)18-15(16-11-7-2)17-12-14(20)19(4)5;/h13H,6-12H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 412.36 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111769420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).