2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide

C23H36N4O4 — CID 109448023

IUPAC2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C23H36N4O4/c1-2-25-23(26-15-18-6-5-8-20(14-18)31-17-22(24)28)27-11-9-19(10-12-27)30-16-21-7-3-4-13-29-21/h5-6,8,14,19,21H,2-4,7,9-13,15-17H2,1H3,(H2,24,28)(H,25,26)
InChIKeyHICDWNHAXMKIMR-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.07
Rot. Bonds9

About 2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide

2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide (PubChem CID 109448023) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
PubChem CID109448023
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Name2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)N1CCC(OCC2CCCCO2)CC1
InChIInChI=1S/C23H36N4O4/c1-2-25-23(26-15-18-6-5-8-20(14-18)31-17-22(24)28)27-11-9-19(10-12-27)30-16-21-7-3-4-13-29-21/h5-6,8,14,19,21H,2-4,7,9-13,15-17H2,1H3,(H2,24,28)(H,25,26)
InChIKeyHICDWNHAXMKIMR-UHFFFAOYSA-N
XLogP2.07
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109447206
N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450364
N'-[[3-(dimethylamino)phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449012
N-ethyl-N'-[3-(3-methoxyphenyl)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450300
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448667
N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109450217
N'-[(4-bromophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109446959
N'-[(4-chlorophenyl)methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109449959
N-ethyl-N'-[(4-methylphenyl)methyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109450326
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448666
N-ethyl-N'-[2-(3-methylphenoxy)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447088
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109448111

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide (CID 109448023) is 2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)N1CCC(OCC2CCCCO2)CC1.
What is the InChIKey of 2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide?
The InChIKey is HICDWNHAXMKIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-2-25-23(26-15-18-6-5-8-20(14-18)31-17-22(24)28)27-11-9-19(10-12-27)30-16-21-7-3-4-13-29-21/h5-6,8,14,19,21H,2-4,7,9-13,15-17H2,1H3,(H2,24,28)(H,25,26).
What are the key properties of 2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide?
2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide has a molecular weight of 432.57 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 109448023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).