2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C13H27IN4O — CID 111796815

IUPAC2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCCCC1CC1.I
InChIInChI=1S/C13H26N4O.HI/c1-4-14-13(16-10-12(18)17(2)3)15-9-5-6-11-7-8-11;/h11H,4-10H2,1-3H3,(H2,14,15,16);1H
InChIKeyGAGUXIIRIXMNEO-UHFFFAOYSA-N
MW382.29 g/mol
LogP1.44
Rot. Bonds7

About 2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111796815) has the molecular formula C13H27IN4O and a molecular weight of 382.29 g/mol. Its IUPAC name is 2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111796815
Molecular FormulaC13H27IN4O
Molecular Weight382.29 g/mol
Exact Mass382.12
IUPAC Name2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCCCC1CC1.I
InChIInChI=1S/C13H26N4O.HI/c1-4-14-13(16-10-12(18)17(2)3)15-9-5-6-11-7-8-11;/h11H,4-10H2,1-3H3,(H2,14,15,16);1H
InChIKeyGAGUXIIRIXMNEO-UHFFFAOYSA-N
XLogP1.44
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 51.44
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-[[(2-cyclohexylethylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111363873
2-[[butylamino(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111150712
2-[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111364983
2-[[ethylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111968960
3-[[N'-(3-cyclopentylpropyl)-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111946698
2-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365158
N-tert-butyl-2-[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111382741
2-[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365234
2-[[(3-ethoxypropylamino)-[(4-propylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040388
2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111576026
2-[[(hexylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767530
2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111968967

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111796815) is 2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)C)NCCCC1CC1.I.
What is the InChIKey of 2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is GAGUXIIRIXMNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O.HI/c1-4-14-13(16-10-12(18)17(2)3)15-9-5-6-11-7-8-11;/h11H,4-10H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 382.29 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111796815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).