2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide

C19H29N7O2 — CID 110036707

IUPAC2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(CCN/C(=N/CC(=O)N(C)C)NCCCn2ccnn2)cc1
InChIInChI=1S/C19H29N7O2/c1-25(2)18(27)15-22-19(20-10-4-13-26-14-12-23-24-26)21-11-9-16-5-7-17(28-3)8-6-16/h5-8,12,14H,4,9-11,13,15H2,1-3H3,(H2,20,21,22)
InChIKeyJYFNCXMRUTYRES-UHFFFAOYSA-N
MW387.49 g/mol
LogP0.54
Rot. Bonds10

About 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110036707) has the molecular formula C19H29N7O2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110036707
Molecular FormulaC19H29N7O2
Molecular Weight387.49 g/mol
Exact Mass387.24
IUPAC Name2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(CCN/C(=N/CC(=O)N(C)C)NCCCn2ccnn2)cc1
InChIInChI=1S/C19H29N7O2/c1-25(2)18(27)15-22-19(20-10-4-13-26-14-12-23-24-26)21-11-9-16-5-7-17(28-3)8-6-16/h5-8,12,14H,4,9-11,13,15H2,1-3H3,(H2,20,21,22)
InChIKeyJYFNCXMRUTYRES-UHFFFAOYSA-N
XLogP0.54
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[[[2-(4-methoxyphenyl)ethylamino]-(pentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538212
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
CID 110034299
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111670913
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037018
2-[[[2-(4-methoxyphenyl)ethylamino]-(3-methylbutylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111494788
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111670948
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
CID 110037157
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-[3-(triazol-1-yl)propyl]guanidine;hydroiodide
CID 110051073
2-[[(2-ethylbutylamino)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111983847
2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036712
2-[[N'-[(4-bromophenyl)methyl]-N-[3-(triazol-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034798
2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110035279

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110036707) is 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide is COc1ccc(CCN/C(=N/CC(=O)N(C)C)NCCCn2ccnn2)cc1.
What is the InChIKey of 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is JYFNCXMRUTYRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O2/c1-25(2)18(27)15-22-19(20-10-4-13-26-14-12-23-24-26)21-11-9-16-5-7-17(28-3)8-6-16/h5-8,12,14H,4,9-11,13,15H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 387.49 g/mol, XLogP of 0.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110036707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).