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

C23H31IN4O3 — CID 109427882

IUPACN-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1O)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H30N4O3.HI/c1-2-24-23(26-15-14-25-22(29)20-10-6-7-11-21(20)28)27-16-12-19(13-17-27)30-18-8-4-3-5-9-18;/h3-11,19,28H,2,12-17H2,1H3,(H,24,26)(H,25,29);1H
InChIKeyNTFMXSSQPBVLTM-UHFFFAOYSA-N
MW538.43 g/mol
LogP3.25
Rot. Bonds7

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

N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide (PubChem CID 109427882) has the molecular formula C23H31IN4O3 and a molecular weight of 538.43 g/mol. Its IUPAC name is N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
PubChem CID109427882
Molecular FormulaC23H31IN4O3
Molecular Weight538.43 g/mol
Exact Mass538.14
IUPAC NameN-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1O)N1CCC(Oc2ccccc2)CC1.I
InChIInChI=1S/C23H30N4O3.HI/c1-2-24-23(26-15-14-25-22(29)20-10-6-7-11-21(20)28)27-16-12-19(13-17-27)30-18-8-4-3-5-9-18;/h3-11,19,28H,2,12-17H2,1H3,(H,24,26)(H,25,29);1H
InChIKeyNTFMXSSQPBVLTM-UHFFFAOYSA-N
XLogP3.25
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.43
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide
CID 109427883
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109426489
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 109428176
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-[butan-2-yl(methyl)amino]ethyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109426561
N'-[7-(dimethylamino)heptyl]-N-ethyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427634
N-ethyl-N'-[3-(methanesulfonamido)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109428216
N-ethyl-N'-(2-morpholin-4-ylethyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427606
N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111998256
N-butan-2-yl-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 109426535

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide (CID 109427882) is N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccccc1O)N1CCC(Oc2ccccc2)CC1.I.
What is the InChIKey of N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?
The InChIKey is NTFMXSSQPBVLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3.HI/c1-2-24-23(26-15-14-25-22(29)20-10-6-7-11-21(20)28)27-16-12-19(13-17-27)30-18-8-4-3-5-9-18;/h3-11,19,28H,2,12-17H2,1H3,(H,24,26)(H,25,29);1H.
What are the key properties of N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide?
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide has a molecular weight of 538.43 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 109427882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).