2-[[ethylamino-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide

C20H29N7O2 — CID 111995591

IUPAC2-[[ethylamino-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(O)cc1)NC1CCCN(c2cnn(C)c2)C1
InChIInChI=1S/C20H29N7O2/c1-3-21-20(22-12-19(29)24-15-6-8-18(28)9-7-15)25-16-5-4-10-27(13-16)17-11-23-26(2)14-17/h6-9,11,14,16,28H,3-5,10,12-13H2,1-2H3,(H,24,29)(H2,21,22,25)
InChIKeyUEWRVMORBQBKFN-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.29
Rot. Bonds6

About 2-[[ethylamino-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide

2-[[ethylamino-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide (PubChem CID 111995591) has the molecular formula C20H29N7O2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[[ethylamino-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide
PubChem CID111995591
Molecular FormulaC20H29N7O2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC Name2-[[ethylamino-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide
SMILESCCN/C(=N\CC(=O)Nc1ccc(O)cc1)NC1CCCN(c2cnn(C)c2)C1
InChIInChI=1S/C20H29N7O2/c1-3-21-20(22-12-19(29)24-15-6-8-18(28)9-7-15)25-16-5-4-10-27(13-16)17-11-23-26(2)14-17/h6-9,11,14,16,28H,3-5,10,12-13H2,1-2H3,(H,24,29)(H2,21,22,25)
InChIKeyUEWRVMORBQBKFN-UHFFFAOYSA-N
XLogP1.29
TPSA106.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
CID 119157214
N-[2-[[ethylamino-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111997336
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
CID 111995439
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
CID 119152691
2-[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111256866
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
CID 111995448
1-cyclobutyl-2-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
CID 119154152
1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111995608
2-[[ethylamino-[(3-ethylsulfanylcyclopentyl)amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111997273
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
CID 111997004
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine
CID 111995311
2-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111924814

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[[ethylamino-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide (CID 111995591) is 2-[[ethylamino-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[[ethylamino-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide is CCN/C(=N\CC(=O)Nc1ccc(O)cc1)NC1CCCN(c2cnn(C)c2)C1.
What is the InChIKey of 2-[[ethylamino-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide?
The InChIKey is UEWRVMORBQBKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2/c1-3-21-20(22-12-19(29)24-15-6-8-18(28)9-7-15)25-16-5-4-10-27(13-16)17-11-23-26(2)14-17/h6-9,11,14,16,28H,3-5,10,12-13H2,1-2H3,(H,24,29)(H2,21,22,25).
What are the key properties of 2-[[ethylamino-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide?
2-[[ethylamino-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 399.50 g/mol, XLogP of 1.29, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]methylidene]amino]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 111995591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).