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

C15H31IN4O — CID 111195585

IUPAC2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NC(C)CCCCC.I
InChIInChI=1S/C15H30N4O.HI/c1-6-8-9-10-13(3)18-15(16-11-7-2)17-12-14(20)19(4)5;/h7,13H,2,6,8-12H2,1,3-5H3,(H2,16,17,18);1H
InChIKeyDZOVOSBOPPWXBJ-UHFFFAOYSA-N
MW410.34 g/mol
LogP2.38
Rot. Bonds9

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

2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111195585) has the molecular formula C15H31IN4O and a molecular weight of 410.34 g/mol. Its IUPAC name is 2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111195585
Molecular FormulaC15H31IN4O
Molecular Weight410.34 g/mol
Exact Mass410.15
IUPAC Name2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCN/C(=N\CC(=O)N(C)C)NC(C)CCCCC.I
InChIInChI=1S/C15H30N4O.HI/c1-6-8-9-10-13(3)18-15(16-11-7-2)17-12-14(20)19(4)5;/h7,13H,2,6,8-12H2,1,3-5H3,(H2,16,17,18);1H
InChIKeyDZOVOSBOPPWXBJ-UHFFFAOYSA-N
XLogP2.38
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 52.38
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[[5-(diethylamino)pentan-2-ylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110999511
2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769420
2-[[ethylamino-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111212987
2-[[(5,5-dimethylhexan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043917
2-[[(heptan-2-ylamino)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111195440
2-[[(2-methoxyethylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111541180
2-[[(2,2-dimethylheptylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044918
2-[[(butan-2-ylamino)-(hexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545319
2-[[(3-butoxypropylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111240081
N,N-dimethyl-2-[[(octan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]acetamide
CID 111905753
2-[[[butyl(methyl)amino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111158477
N,N-dimethyl-2-[[(3-methylbutan-2-ylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110037266

Frequently Asked Questions

What is the IUPAC name of 2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111195585) is 2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is C=CCN/C(=N\CC(=O)N(C)C)NC(C)CCCCC.I.
What is the InChIKey of 2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is DZOVOSBOPPWXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O.HI/c1-6-8-9-10-13(3)18-15(16-11-7-2)17-12-14(20)19(4)5;/h7,13H,2,6,8-12H2,1,3-5H3,(H2,16,17,18);1H.
What are the key properties of 2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(heptan-2-ylamino)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 410.34 g/mol, XLogP of 2.38, 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)-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111195585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).