N-ethyl-4-phenoxy-N'-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide

C24H33N3O4 — CID 109425734

IUPACN-ethyl-4-phenoxy-N'-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C24H33N3O4/c1-5-25-24(26-17-18-15-22(29-3)23(30-4)16-21(18)28-2)27-13-11-20(12-14-27)31-19-9-7-6-8-10-19/h6-10,15-16,20H,5,11-14,17H2,1-4H3,(H,25,26)
InChIKeyHUTPSBWKIBWWBX-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.72
Rot. Bonds8

About N-ethyl-4-phenoxy-N'-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide

N-ethyl-4-phenoxy-N'-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide (PubChem CID 109425734) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-ethyl-4-phenoxy-N'-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-phenoxy-N'-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide
PubChem CID109425734
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC NameN-ethyl-4-phenoxy-N'-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C24H33N3O4/c1-5-25-24(26-17-18-15-22(29-3)23(30-4)16-21(18)28-2)27-13-11-20(12-14-27)31-19-9-7-6-8-10-19/h6-10,15-16,20H,5,11-14,17H2,1-4H3,(H,25,26)
InChIKeyHUTPSBWKIBWWBX-UHFFFAOYSA-N
XLogP3.72
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
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

N-ethyl-3-phenyl-N'-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111722820
N-ethyl-N'-[2-(2-methoxyphenyl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425735
N-ethyl-4-(3-methoxyphenyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290962
N-ethyl-N'-(furan-2-ylmethyl)-4-phenoxypiperidine-1-carboximidamide
CID 109427617
N'-[3-(dimethylamino)propyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427920
N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427919
N'-(2-cyclopropylethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426874
methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide
CID 109425761
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427634
N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427545
N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426968
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426957

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-phenoxy-N'-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide?
The IUPAC name of N-ethyl-4-phenoxy-N'-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide (CID 109425734) is N-ethyl-4-phenoxy-N'-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-phenoxy-N'-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-phenoxy-N'-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide is CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of N-ethyl-4-phenoxy-N'-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide?
The InChIKey is HUTPSBWKIBWWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-5-25-24(26-17-18-15-22(29-3)23(30-4)16-21(18)28-2)27-13-11-20(12-14-27)31-19-9-7-6-8-10-19/h6-10,15-16,20H,5,11-14,17H2,1-4H3,(H,25,26).
What are the key properties of N-ethyl-4-phenoxy-N'-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide?
N-ethyl-4-phenoxy-N'-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide has a molecular weight of 427.55 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-phenoxy-N'-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 109425734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).