2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide

C20H31N7O2 — CID 111656718

IUPAC2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
SMILESCCN/C(=N\CC(=O)N(C)CCc1ccccn1)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C20H31N7O2/c1-5-21-19(24-15-20(2,29)16-12-25-27(4)14-16)23-13-18(28)26(3)11-9-17-8-6-7-10-22-17/h6-8,10,12,14,29H,5,9,11,13,15H2,1-4H3,(H2,21,23,24)
InChIKeyWTMPGIQBMJCZLA-UHFFFAOYSA-N
MW401.52 g/mol
LogP0.28
Rot. Bonds9

About 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide

2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 111656718) has the molecular formula C20H31N7O2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID111656718
Molecular FormulaC20H31N7O2
Molecular Weight401.52 g/mol
Exact Mass401.25
IUPAC Name2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
SMILESCCN/C(=N\CC(=O)N(C)CCc1ccccn1)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C20H31N7O2/c1-5-21-19(24-15-20(2,29)16-12-25-27(4)14-16)23-13-18(28)26(3)11-9-17-8-6-7-10-22-17/h6-8,10,12,14,29H,5,9,11,13,15H2,1-4H3,(H2,21,23,24)
InChIKeyWTMPGIQBMJCZLA-UHFFFAOYSA-N
XLogP0.28
TPSA107.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[bis(ethylamino)methylideneamino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 110935198
2-[[ethylamino(propylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111228150
2-[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111929565
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 109471279
2-[[ethylamino-(2-phenylethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111134904
2-[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111962799
2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 110958383
2-[[ethylamino-(hexylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111161206
2-[[ethylamino-[(2-methylcyclopropyl)amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111962798
2-[[[3-(3,5-dimethylpyrazol-1-yl)propylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111280527
2-[[(3-cyclohexylpropylamino)-(ethylamino)methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111947586
2-[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111970775

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide (CID 111656718) is 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide is CCN/C(=N\CC(=O)N(C)CCc1ccccn1)NCC(C)(O)c1cnn(C)c1.
What is the InChIKey of 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is WTMPGIQBMJCZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O2/c1-5-21-19(24-15-20(2,29)16-12-25-27(4)14-16)23-13-18(28)26(3)11-9-17-8-6-7-10-22-17/h6-8,10,12,14,29H,5,9,11,13,15H2,1-4H3,(H2,21,23,24).
What are the key properties of 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 401.52 g/mol, XLogP of 0.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 111656718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).