N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide

C24H33IN4O2 — CID 109428176

IUPACN-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1cccc(C)c1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C24H32N4O2.HI/c1-3-25-24(27-15-14-26-23(29)20-9-7-8-19(2)18-20)28-16-12-22(13-17-28)30-21-10-5-4-6-11-21;/h4-11,18,22H,3,12-17H2,1-2H3,(H,25,27)(H,26,29);1H
InChIKeyAZJINCZGOSBJRI-UHFFFAOYSA-N
MW536.46 g/mol
LogP3.85
Rot. Bonds7

About N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide

N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide (PubChem CID 109428176) has the molecular formula C24H33IN4O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
PubChem CID109428176
Molecular FormulaC24H33IN4O2
Molecular Weight536.46 g/mol
Exact Mass536.16
IUPAC NameN-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1cccc(C)c1)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C24H32N4O2.HI/c1-3-25-24(27-15-14-26-23(29)20-9-7-8-19(2)18-20)28-16-12-22(13-17-28)30-21-10-5-4-6-11-21;/h4-11,18,22H,3,12-17H2,1-2H3,(H,25,27)(H,26,29);1H
InChIKeyAZJINCZGOSBJRI-UHFFFAOYSA-N
XLogP3.85
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

ethyl 1-[N-ethyl-N'-[2-[(3-methylbenzoyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157641
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 109427882
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide
CID 109427883
3-[[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide
CID 109426222
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109426489
N-[2-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]benzamide
CID 111958483
N-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111739519
N-ethyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-phenoxypiperidine-1-carboximidamide
CID 109426900
N'-[3-(dimethylamino)propyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427920
3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109427886
N'-(2-cyclopropylethyl)-N-ethyl-4-phenoxypiperidine-1-carboximidamide
CID 109426874
N-[2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]ethyl]-3-methoxybenzamide
CID 110961095

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide (CID 109428176) is N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1cccc(C)c1)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide?
The InChIKey is AZJINCZGOSBJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.HI/c1-3-25-24(27-15-14-26-23(29)20-9-7-8-19(2)18-20)28-16-12-22(13-17-28)30-21-10-5-4-6-11-21;/h4-11,18,22H,3,12-17H2,1-2H3,(H,25,27)(H,26,29);1H.
What are the key properties of N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide?
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide is sourced from PubChem (CID 109428176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).