2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide

C21H33N7O — CID 111280527

IUPAC2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
SMILESCCN/C(=N\CC(=O)N(C)CCc1ccccn1)NCCCn1nc(C)cc1C
InChIInChI=1S/C21H33N7O/c1-5-22-21(24-12-8-13-28-18(3)15-17(2)26-28)25-16-20(29)27(4)14-10-19-9-6-7-11-23-19/h6-7,9,11,15H,5,8,10,12-14,16H2,1-4H3,(H2,22,24,25)
InChIKeyDYCZIXDXBOLFAN-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.54
Rot. Bonds10

About 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide

2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 111280527) has the molecular formula C21H33N7O and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID111280527
Molecular FormulaC21H33N7O
Molecular Weight399.54 g/mol
Exact Mass399.27
IUPAC Name2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
SMILESCCN/C(=N\CC(=O)N(C)CCc1ccccn1)NCCCn1nc(C)cc1C
InChIInChI=1S/C21H33N7O/c1-5-22-21(24-12-8-13-28-18(3)15-17(2)26-28)25-16-20(29)27(4)14-10-19-9-6-7-11-23-19/h6-7,9,11,15H,5,8,10,12-14,16H2,1-4H3,(H2,22,24,25)
InChIKeyDYCZIXDXBOLFAN-UHFFFAOYSA-N
XLogP1.54
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.54
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

2-[[ethylamino(propylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111228150
2-[bis(ethylamino)methylideneamino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 110935198
2-[[ethylamino-(hexylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111161206
2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500730
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111134904
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 109471279
2-[[[[2-(diethylamino)-2-phenylethyl]amino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111011012
2-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111392685
2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111947586
2-[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111929565
2-[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111970775
2-[[ethylamino-[2-(3-methylphenoxy)propylamino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111685821

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide (CID 111280527) is 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide is CCN/C(=N\CC(=O)N(C)CCc1ccccn1)NCCCn1nc(C)cc1C.
What is the InChIKey of 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is DYCZIXDXBOLFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O/c1-5-22-21(24-12-8-13-28-18(3)15-17(2)26-28)25-16-20(29)27(4)14-10-19-9-6-7-11-23-19/h6-7,9,11,15H,5,8,10,12-14,16H2,1-4H3,(H2,22,24,25).
What are the key properties of 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 399.54 g/mol, XLogP of 1.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 111280527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).