2-[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C16H35IN6O — CID 111365234

IUPAC2-[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCCCCN1CCN(C)CC1.I
InChIInChI=1S/C16H34N6O.HI/c1-5-17-16(19-14-15(23)20(2)3)18-8-6-7-9-22-12-10-21(4)11-13-22;/h5-14H2,1-4H3,(H2,17,18,19);1H
InChIKeyUZRSQODHRXEPPL-UHFFFAOYSA-N
MW454.40 g/mol
LogP0.28
Rot. Bonds8

About 2-[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111365234) has the molecular formula C16H35IN6O and a molecular weight of 454.40 g/mol. Its IUPAC name is 2-[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111365234
Molecular FormulaC16H35IN6O
Molecular Weight454.40 g/mol
Exact Mass454.19
IUPAC Name2-[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCCCCN1CCN(C)CC1.I
InChIInChI=1S/C16H34N6O.HI/c1-5-17-16(19-14-15(23)20(2)3)18-8-6-7-9-22-12-10-21(4)11-13-22;/h5-14H2,1-4H3,(H2,17,18,19);1H
InChIKeyUZRSQODHRXEPPL-UHFFFAOYSA-N
XLogP0.28
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[butylamino(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111150712
2-[[(hexylamino)-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111161106
4-[[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875156
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
1-ethyl-2-hexyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111161746
2-[[(3-cyclopropylpropylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111796815
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111692843
2-[[ethylamino-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365844
2-[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111324671
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111929473
2-[[(hexylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111767530
1-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129108

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111365234) is 2-[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)C)NCCCCN1CCN(C)CC1.I.
What is the InChIKey of 2-[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is UZRSQODHRXEPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N6O.HI/c1-5-17-16(19-14-15(23)20(2)3)18-8-6-7-9-22-12-10-21(4)11-13-22;/h5-14H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 2-[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 454.40 g/mol, XLogP of 0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[4-(4-methylpiperazin-1-yl)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111365234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).