2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C15H28IN7O — CID 110036712

IUPAC2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCCn1ccnn1)NC1CCCC1.I
InChIInChI=1S/C15H27N7O.HI/c1-21(2)14(23)12-17-15(19-13-6-3-4-7-13)16-8-5-10-22-11-9-18-20-22;/h9,11,13H,3-8,10,12H2,1-2H3,(H2,16,17,19);1H
InChIKeyRYWBGQKJGUMEPM-UHFFFAOYSA-N
MW449.34 g/mol
LogP0.85
Rot. Bonds7

About 2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110036712) has the molecular formula C15H28IN7O and a molecular weight of 449.34 g/mol. Its IUPAC name is 2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110036712
Molecular FormulaC15H28IN7O
Molecular Weight449.34 g/mol
Exact Mass449.14
IUPAC Name2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCCn1ccnn1)NC1CCCC1.I
InChIInChI=1S/C15H27N7O.HI/c1-21(2)14(23)12-17-15(19-13-6-3-4-7-13)16-8-5-10-22-11-9-18-20-22;/h9,11,13H,3-8,10,12H2,1-2H3,(H2,16,17,19);1H
InChIKeyRYWBGQKJGUMEPM-UHFFFAOYSA-N
XLogP0.85
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
CID 110037157
2-[[(cyclopentylamino)-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110035895
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
CID 110034299
2-[[(cyclohexylamino)-(pentylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111128977
2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110035279
2-[[[(1-benzylpiperidin-4-yl)amino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365778
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110036707
2-[[(cyclopentylamino)-(4-ethoxybutylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842506
2-[[(cyclohexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517381
2-[[(cyclopentylamino)-(6-methylsulfanylhexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033795
2-[[(3-butoxypropylamino)-(cyclopentylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111841524
2-[[(cyclohexylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115662

Frequently Asked Questions

What is the IUPAC name of 2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110036712) is 2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCCn1ccnn1)NC1CCCC1.I.
What is the InChIKey of 2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is RYWBGQKJGUMEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N7O.HI/c1-21(2)14(23)12-17-15(19-13-6-3-4-7-13)16-8-5-10-22-11-9-18-20-22;/h9,11,13H,3-8,10,12H2,1-2H3,(H2,16,17,19);1H.
What are the key properties of 2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 449.34 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110036712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).