N-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide

C22H34N4O3 — CID 111958927

IUPACN-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)NC2CC2)c1)N1CCC(OCC)CC1
InChIInChI=1S/C22H34N4O3/c1-3-23-22(26-12-10-19(11-13-26)28-4-2)24-15-17-6-5-7-20(14-17)29-16-21(27)25-18-8-9-18/h5-7,14,18-19H,3-4,8-13,15-16H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyMJBFVGRHPZVGRS-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.31
Rot. Bonds9

About N-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide

N-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide (PubChem CID 111958927) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
PubChem CID111958927
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC NameN-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(=O)NC2CC2)c1)N1CCC(OCC)CC1
InChIInChI=1S/C22H34N4O3/c1-3-23-22(26-12-10-19(11-13-26)28-4-2)24-15-17-6-5-7-20(14-17)29-16-21(27)25-18-8-9-18/h5-7,14,18-19H,3-4,8-13,15-16H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyMJBFVGRHPZVGRS-UHFFFAOYSA-N
XLogP2.31
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-ethoxy-N'-[(3-ethoxyphenyl)methyl]-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958734
4-ethoxy-N-ethyl-N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111959457
4-ethoxy-N-ethyl-N'-[(3-propoxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111958892
N'-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111960032
N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959518
2-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111575271
2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
CID 109448023
N'-[(3-cyanophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959458
N-cyclopropyl-2-[3-[[[ethylamino-(2-methoxyethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 110940906
4-ethoxy-N-ethyl-N'-[[3-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959118
N-ethyl-2-[3-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 110962112
2-[3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111734371

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide?
The IUPAC name of N-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide (CID 111958927) is N-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide?
The canonical SMILES for N-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide is CCN/C(=N\Cc1cccc(OCC(=O)NC2CC2)c1)N1CCC(OCC)CC1.
What is the InChIKey of N-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide?
The InChIKey is MJBFVGRHPZVGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-3-23-22(26-12-10-19(11-13-26)28-4-2)24-15-17-6-5-7-20(14-17)29-16-21(27)25-18-8-9-18/h5-7,14,18-19H,3-4,8-13,15-16H2,1-2H3,(H,23,24)(H,25,27).
What are the key properties of N-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide?
N-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide has a molecular weight of 402.54 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[3-[[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111958927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).