2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide

C16H30N6O2 — CID 111365777

IUPAC2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)NCCCn1cccn1
InChIInChI=1S/C16H30N6O2/c1-4-24-13-7-9-18-16(19-14-15(23)21(2)3)17-8-5-11-22-12-6-10-20-22/h6,10,12H,4-5,7-9,11,13-14H2,1-3H3,(H2,17,18,19)
InChIKeyAGTGBVYJERUADA-UHFFFAOYSA-N
MW338.46 g/mol
LogP0.32
Rot. Bonds11

About 2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111365777) has the molecular formula C16H30N6O2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111365777
Molecular FormulaC16H30N6O2
Molecular Weight338.46 g/mol
Exact Mass338.24
IUPAC Name2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)NCCCn1cccn1
InChIInChI=1S/C16H30N6O2/c1-4-24-13-7-9-18-16(19-14-15(23)21(2)3)17-8-5-11-22-12-6-10-20-22/h6,10,12H,4-5,7-9,11,13-14H2,1-3H3,(H2,17,18,19)
InChIKeyAGTGBVYJERUADA-UHFFFAOYSA-N
XLogP0.32
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 50.32
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'}

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Related Compounds

N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111365781
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842810
2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365194
2-[[(3-ethoxypropylamino)-(3-methoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110975876
1-(4-ethoxybutyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905649
1-(3-ethoxypropyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19574620
2-[[(3-ethoxypropylamino)-(3-phenoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363796
2-[[(3-ethoxypropylamino)-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111178126
2-[[(3-ethoxypropylamino)-(3-methylbutylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110978831
2-[[[(1-benzylpiperidin-4-yl)amino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365778
2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111366089
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111247906

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111365777) is 2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide is CCOCCCN/C(=N\CC(=O)N(C)C)NCCCn1cccn1.
What is the InChIKey of 2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is AGTGBVYJERUADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O2/c1-4-24-13-7-9-18-16(19-14-15(23)21(2)3)17-8-5-11-22-12-6-10-20-22/h6,10,12H,4-5,7-9,11,13-14H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 338.46 g/mol, XLogP of 0.32, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111365777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).