2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H33IN6O2 — CID 110051721

IUPAC2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1nn(C)c(C)c1CCCN/C(=N/CC(=O)N(C)C)NCCc1ccco1.I
InChIInChI=1S/C20H32N6O2.HI/c1-15-18(16(2)26(5)24-15)9-6-11-21-20(23-14-19(27)25(3)4)22-12-10-17-8-7-13-28-17;/h7-8,13H,6,9-12,14H2,1-5H3,(H2,21,22,23);1H
InChIKeyWNCMGNRLNBWXCI-UHFFFAOYSA-N
MW516.43 g/mol
LogP2.05
Rot. Bonds9

About 2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110051721) has the molecular formula C20H33IN6O2 and a molecular weight of 516.43 g/mol. Its IUPAC name is 2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110051721
Molecular FormulaC20H33IN6O2
Molecular Weight516.43 g/mol
Exact Mass516.17
IUPAC Name2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCc1nn(C)c(C)c1CCCN/C(=N/CC(=O)N(C)C)NCCc1ccco1.I
InChIInChI=1S/C20H32N6O2.HI/c1-15-18(16(2)26(5)24-15)9-6-11-21-20(23-14-19(27)25(3)4)22-12-10-17-8-7-13-28-17;/h7-8,13H,6,9-12,14H2,1-5H3,(H2,21,22,23);1H
InChIKeyWNCMGNRLNBWXCI-UHFFFAOYSA-N
XLogP2.05
TPSA87.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.43
LogP ≤ 52.05
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

2-[[[2-(furan-2-yl)ethylamino]-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110058024
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 110052381
2-[[butylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111354969
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037018
1-[2-(furan-2-yl)ethyl]-2-(thiophen-2-ylmethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110051322
2-[[[2-(furan-2-yl)ethylamino]-(3-phenylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111903603
1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)-2-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine
CID 110050972
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751506
2-[[(butan-2-ylamino)-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036584
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111751507
2-[[[2-(furan-2-yl)ethylamino]-(6-methylsulfanylhexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110035849
2-[[[2-(2-chlorophenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907536

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110051721) is 2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is Cc1nn(C)c(C)c1CCCN/C(=N/CC(=O)N(C)C)NCCc1ccco1.I.
What is the InChIKey of 2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is WNCMGNRLNBWXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2.HI/c1-15-18(16(2)26(5)24-15)9-6-11-21-20(23-14-19(27)25(3)4)22-12-10-17-8-7-13-28-17;/h7-8,13H,6,9-12,14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 516.43 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110051721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).