methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide

C23H30IN3O3 — CID 109425761

IUPACmethyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)OC)cc1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H29N3O3.HI/c1-3-24-23(25-17-18-9-11-19(12-10-18)22(27)28-2)26-15-13-21(14-16-26)29-20-7-5-4-6-8-20;/h4-12,21H,3,13-17H2,1-2H3,(H,24,25);1H
InChIKeyWAMSSVXZZLIBGM-UHFFFAOYSA-N
MW523.42 g/mol
LogP4.10
Rot. Bonds6

About methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide

methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide (PubChem CID 109425761) has the molecular formula C23H30IN3O3 and a molecular weight of 523.42 g/mol. Its IUPAC name is methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide
PubChem CID109425761
Molecular FormulaC23H30IN3O3
Molecular Weight523.42 g/mol
Exact Mass523.13
IUPAC Namemethyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)OC)cc1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H29N3O3.HI/c1-3-24-23(25-17-18-9-11-19(12-10-18)22(27)28-2)26-15-13-21(14-16-26)29-20-7-5-4-6-8-20;/h4-12,21H,3,13-17H2,1-2H3,(H,24,25);1H
InChIKeyWAMSSVXZZLIBGM-UHFFFAOYSA-N
XLogP4.10
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 109428253
N-ethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426987
3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide
CID 109426222
N-ethyl-N'-[(1-methylpyrazol-4-yl)methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427545
N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427919
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109426489
N-ethyl-4-phenoxy-N'-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1-carboximidamide
CID 109425734
N-ethyl-N'-(furan-2-ylmethyl)-4-phenoxypiperidine-1-carboximidamide
CID 109427617
3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109427886
N'-[3-(dimethylamino)propyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427920
N-ethyl-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-phenoxypiperidine-1-carboximidamide
CID 109427565
N'-(2-cyclopropylethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426874

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide?
The IUPAC name of methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide (CID 109425761) is methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide.
What is the SMILES notation for methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide?
The canonical SMILES for methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)OC)cc1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide?
The InChIKey is WAMSSVXZZLIBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3.HI/c1-3-24-23(25-17-18-9-11-19(12-10-18)22(27)28-2)26-15-13-21(14-16-26)29-20-7-5-4-6-8-20;/h4-12,21H,3,13-17H2,1-2H3,(H,24,25);1H.
What are the key properties of methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide?
methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide has a molecular weight of 523.42 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]benzoate;hydroiodide is sourced from PubChem (CID 109425761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).