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

C18H35IN6O — CID 110036584

IUPAC2-[[(butan-2-ylamino)-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)NCCCc1c(C)nn(C)c1C.I
InChIInChI=1S/C18H34N6O.HI/c1-8-13(2)21-18(20-12-17(25)23(5)6)19-11-9-10-16-14(3)22-24(7)15(16)4;/h13H,8-12H2,1-7H3,(H2,19,20,21);1H
InChIKeyWDINBNSEDZILOV-UHFFFAOYSA-N
MW478.42 g/mol
LogP2.01
Rot. Bonds8

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

2-[[(butan-2-ylamino)-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110036584) has the molecular formula C18H35IN6O and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110036584
Molecular FormulaC18H35IN6O
Molecular Weight478.42 g/mol
Exact Mass478.19
IUPAC Name2-[[(butan-2-ylamino)-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)NCCCc1c(C)nn(C)c1C.I
InChIInChI=1S/C18H34N6O.HI/c1-8-13(2)21-18(20-12-17(25)23(5)6)19-11-9-10-16-14(3)22-24(7)15(16)4;/h13H,8-12H2,1-7H3,(H2,19,20,21);1H
InChIKeyWDINBNSEDZILOV-UHFFFAOYSA-N
XLogP2.01
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 52.01
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

N,N-dimethyl-2-[[propylamino-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]acetamide
CID 110044279
2-[[(2-ethylhexylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044258
2-[[[2-(furan-2-yl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110051721
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037018
2-[[[2-(furan-2-yl)ethylamino]-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110058024
1-butan-2-yl-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110945595
2-[[(butan-2-ylamino)-(hexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545319
2-[[(butan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492032
2-[[(butan-2-ylamino)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110945426
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylamino]methylidene]amino]acetamide;hydroiodide
CID 110044292
N-[(2S)-butan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 94532619
2-[[(butan-2-ylamino)-[3-(2-methylpropoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545296

Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(butan-2-ylamino)-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110036584) is 2-[[(butan-2-ylamino)-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(butan-2-ylamino)-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCC(C)N/C(=N\CC(=O)N(C)C)NCCCc1c(C)nn(C)c1C.I.
What is the InChIKey of 2-[[(butan-2-ylamino)-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is WDINBNSEDZILOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O.HI/c1-8-13(2)21-18(20-12-17(25)23(5)6)19-11-9-10-16-14(3)22-24(7)15(16)4;/h13H,8-12H2,1-7H3,(H2,19,20,21);1H.
What are the key properties of 2-[[(butan-2-ylamino)-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(butan-2-ylamino)-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110036584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).