2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide

C20H26N6O2 — CID 111655440

IUPAC2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)NCC(C)(O)c2cnn(C)c2)c1
InChIInChI=1S/C20H26N6O2/c1-5-15-8-7-9-17(10-15)25-18(27)12-22-19(21-6-2)23-14-20(3,28)16-11-24-26(4)13-16/h1,7-11,13,28H,6,12,14H2,2-4H3,(H,25,27)(H2,21,22,23)
InChIKeyPGBAAPGNRVMLSX-UHFFFAOYSA-N
MW382.47 g/mol
LogP0.80
Rot. Bonds7

About 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide

2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide (PubChem CID 111655440) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide
PubChem CID111655440
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide
SMILESC#Cc1cccc(NC(=O)C/N=C(\NCC)NCC(C)(O)c2cnn(C)c2)c1
InChIInChI=1S/C20H26N6O2/c1-5-15-8-7-9-17(10-15)25-18(27)12-22-19(21-6-2)23-14-20(3,28)16-11-24-26(4)13-16/h1,7-11,13,28H,6,12,14H2,2-4H3,(H,25,27)(H2,21,22,23)
InChIKeyPGBAAPGNRVMLSX-UHFFFAOYSA-N
XLogP0.80
TPSA103.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(ethylamino)methylideneamino]-N-(3-ethynylphenyl)acetamide
CID 110917621
N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111655665
1-(3-cyanophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457911
2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111656672
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656113
2-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111894917
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 109471396
2-[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111146910
2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111344947
2-[[ethylamino-(2-methoxyethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 110940635
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111742776
2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111942581

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The IUPAC name of 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide (CID 111655440) is 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The canonical SMILES for 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide is C#Cc1cccc(NC(=O)C/N=C(\NCC)NCC(C)(O)c2cnn(C)c2)c1.
What is the InChIKey of 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide?
The InChIKey is PGBAAPGNRVMLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-5-15-8-7-9-17(10-15)25-18(27)12-22-19(21-6-2)23-14-20(3,28)16-11-24-26(4)13-16/h1,7-11,13,28H,6,12,14H2,2-4H3,(H,25,27)(H2,21,22,23).
What are the key properties of 2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide?
2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-(3-ethynylphenyl)acetamide has a molecular weight of 382.47 g/mol, XLogP of 0.80, 7 rotatable bonds, 4 hydrogen bond donors, and 5 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-(3-ethynylphenyl)acetamide is sourced from PubChem (CID 111655440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).